1-[(1R,3R)-3-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxycyclopentyl]-5-methylpyrimidine-2,4-dione

C74H100N19O37P7S7 — CID 176774668

About 1-[(1R,3R)-3-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxycyclopentyl]-5-methylpyrimidine-2,4-dione

1-[(1R,3R)-3-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxycyclopentyl]-5-methylpyrimidine-2,4-dione (PubChem CID 176774668) has the molecular formula C74H100N19O37P7S7 and a molecular weight of 2289.00 g/mol. Its IUPAC name is 1-[(1R,3R)-3-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxycyclopentyl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(1R,3R)-3-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxycyclopentyl]-5-methylpyrimidine-2,4-dione
• PubChem CID: 176774668
• Molecular Formula: C74H100N19O37P7S7
• Molecular Weight: 2289.00 g/mol
• Exact Mass: 2287.27
• IUPAC Name: 1-[(1R,3R)-3-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxycyclopentyl]-5-methylpyrimidine-2,4-dione
• SMILES: CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OP(O)(=S)OC[C@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](N2CC(C)C(=O)NC2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](C2C=C(C)C(=O)NC2=O)CC1OP(O)(=S)OC
• InChI: InChI=1S/C74H100N19O37P7S7/c1-8-40-44(13-57(119-40)92-30-81-59-61(75)77-28-79-63(59)92)126-134(107,141)115-25-51-47(16-56(121-51)91-21-36(6)69(98)87-74(91)103)130-137(110,144)117-27-53-48(17-58(123-53)93-31-82-60-62(76)78-29-80-64(60)93)127-132(105,139)112-22-37-10-38(88-18-33(3)66(95)84-71(88)100)11-41(37)124-133(106,140)114-24-50-45(14-54(120-50)89-19-34(4)67(96)85-72(89)101)129-136(109,143)116-26-52-46(15-55(122-52)90-20-35(5)68(97)86-73(90)102)128-135(108,142)113-23-49-43(125-131(104,138)111-7)12-42(118-49)39-9-32(2)65(94)83-70(39)99/h9,18,20-21,28-31,34,37-58H,8,10-17,19,22-27H2,1-7H3,(H,104,138)(H,105,139)(H,106,140)(H,107,141)(H,108,142)(H,109,143)(H,110,144)(H2,75,77,79)(H2,76,78,80)(H,83,94,99)(H,84,95,100)(H,85,96,101)(H,86,97,102)(H,87,98,103)/t34?,37-,38-,39?,40-,41?,42-,43?,44?,45?,46?,47?,48?,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,131?,132?,133?,134?,135?,136?,137?/m1/s1
• InChIKey: MVGNEKYQMQHHHZ-VBYLEFSASA-N
• XLogP: 1.56
• TPSA: 725.61 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 50
• Rotatable Bonds: 41
• Heavy Atoms: 144
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2289.00
LogP ≤ 5	1.56
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	50

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,3R)-3-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxycyclopentyl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(1R,3R)-3-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxycyclopentyl]-5-methylpyrimidine-2,4-dione (CID 176774668) is 1-[(1R,3R)-3-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxycyclopentyl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(1R,3R)-3-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxycyclopentyl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(1R,3R)-3-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxycyclopentyl]-5-methylpyrimidine-2,4-dione is CC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OP(O)(=S)OC[C@H]1C[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](N2CC(C)C(=O)NC2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](n2cc(C)c(=O)[nH]c2=O)CC1OP(O)(=S)OC[C@H]1O[C@@H](C2C=C(C)C(=O)NC2=O)CC1OP(O)(=S)OC.

What is the InChIKey of 1-[(1R,3R)-3-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxycyclopentyl]-5-methylpyrimidine-2,4-dione?

The InChIKey is MVGNEKYQMQHHHZ-VBYLEFSASA-N. The full InChI is InChI=1S/C74H100N19O37P7S7/c1-8-40-44(13-57(119-40)92-30-81-59-61(75)77-28-79-63(59)92)126-134(107,141)115-25-51-47(16-56(121-51)91-21-36(6)69(98)87-74(91)103)130-137(110,144)117-27-53-48(17-58(123-53)93-31-82-60-62(76)78-29-80-64(60)93)127-132(105,139)112-22-37-10-38(88-18-33(3)66(95)84-71(88)100)11-41(37)124-133(106,140)114-24-50-45(14-54(120-50)89-19-34(4)67(96)85-72(89)101)129-136(109,143)116-26-52-46(15-55(122-52)90-20-35(5)68(97)86-73(90)102)128-135(108,142)113-23-49-43(125-131(104,138)111-7)12-42(118-49)39-9-32(2)65(94)83-70(39)99/h9,18,20-21,28-31,34,37-58H,8,10-17,19,22-27H2,1-7H3,(H,104,138)(H,105,139)(H,106,140)(H,107,141)(H,108,142)(H,109,143)(H,110,144)(H2,75,77,79)(H2,76,78,80)(H,83,94,99)(H,84,95,100)(H,85,96,101)(H,86,97,102)(H,87,98,103)/t34?,37-,38-,39?,40-,41?,42-,43?,44?,45?,46?,47?,48?,49-,50-,51-,52-,53-,54-,55-,56-,57-,58-,131?,132?,133?,134?,135?,136?,137?/m1/s1.

What are the key properties of 1-[(1R,3R)-3-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxycyclopentyl]-5-methylpyrimidine-2,4-dione?

1-[(1R,3R)-3-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxycyclopentyl]-5-methylpyrimidine-2,4-dione has a molecular weight of 2289.00 g/mol, XLogP of 1.56, 41 rotatable bonds, 14 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1R,3R)-3-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-[[[(2R,5R)-2-[[[(2R,5R)-5-(6-aminopurin-9-yl)-2-ethyloxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy-[[(2R,5R)-3-[hydroxy(methoxy)phosphinothioyl]oxy-5-(5-methyl-2,6-dioxo-3H-pyridin-3-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxy-5-(5-methyl-2,4-dioxo-1,3-diazinan-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxycyclopentyl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 176774668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).