1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[[[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-[(1R)-2-methoxy-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]methoxy]-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione — IUPAC name, SMILES, InChIKey & properties

Name: 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[[[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-[(1R)-2-methoxy-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]methoxy]-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione — Molecular Data
Creator: MolForge
License: https://creativecommons.org/publicdomain/zero/1.0/

About 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[[[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-[(1R)-2-methoxy-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]methoxy]-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione

1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[[[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-[(1R)-2-methoxy-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]methoxy]-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (PubChem CID 174043801) has the molecular formula C47H70N11O29P5S5 and a molecular weight of 1568.33 g/mol. Its IUPAC name is 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[[[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-[(1R)-2-methoxy-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]methoxy]-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name	1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[[[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-[(1R)-2-methoxy-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]methoxy]-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
PubChem CID	174043801
Molecular Formula	C47H70N11O29P5S5
Molecular Weight	1568.33 g/mol
Exact Mass	1567.16
IUPAC Name	1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[[[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-[(1R)-2-methoxy-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]methoxy]-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione
SMILES	COC(C)[C@@H](OC(OP(=O)(S)OC1C(OC)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(O)(=S)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(O)(=S)OC1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(O)(=S)OC(C)C)OP(O)(=S)OCCCO)n1cc(C)c(=O)[nH]c1=O
InChI	InChI=1S/C47H70N11O29P5S5/c1-21(2)82-89(68,94)75-17-29-27(13-32(79-29)58-20-49-33-36(58)50-43(48)51-40(33)63)84-90(69,95)76-18-28-26(12-31(78-28)55-14-22(3)37(60)52-44(55)64)83-91(70,96)77-19-30-34(35(73-8)42(80-30)57-16-24(5)39(62)54-46(57)66)85-92(71,97)87-47(86-88(67,93)74-11-9-10-59)81-41(25(6)72-7)56-15-23(4)38(61)53-45(56)65/h14-16,20-21,25-32,34-35,41-42,47,59H,9-13,17-19H2,1-8H3,(H,67,93)(H,68,94)(H,69,95)(H,70,96)(H,71,97)(H,52,60,64)(H,53,61,65)(H,54,62,66)(H3,48,50,51,63)/t25?,26?,27?,28-,29-,30-,31-,32-,34?,35?,41-,42-,47?,88?,89?,90?,91?,92?/m1/s1
InChIKey	HNHQRIBSEXWECP-IAMKFZHISA-N
XLogP	0.57
TPSA	520.07 Å²
H-Bond Donors	11
H-Bond Acceptors	36
Rotatable Bonds	34
Heavy Atoms	97
Complexity	—

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1568.33
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[[[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-[(1R)-2-methoxy-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]methoxy]-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[[[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-[(1R)-2-methoxy-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]methoxy]-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[[[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-[(1R)-2-methoxy-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]methoxy]-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione (CID 174043801) is 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[[[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-[(1R)-2-methoxy-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]methoxy]-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[[[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-[(1R)-2-methoxy-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]methoxy]-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[[[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-[(1R)-2-methoxy-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]methoxy]-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is COC(C)[C@@H](OC(OP(=O)(S)OC1C(OC)[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(O)(=S)OC1C[C@H](n2cc(C)c(=O)[nH]c2=O)O[C@@H]1COP(O)(=S)OC1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(O)(=S)OC(C)C)OP(O)(=S)OCCCO)n1cc(C)c(=O)[nH]c1=O.

What is the InChIKey of 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[[[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-[(1R)-2-methoxy-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]methoxy]-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

The InChIKey is HNHQRIBSEXWECP-IAMKFZHISA-N. The full InChI is InChI=1S/C47H70N11O29P5S5/c1-21(2)82-89(68,94)75-17-29-27(13-32(79-29)58-20-49-33-36(58)50-43(48)51-40(33)63)84-90(69,95)76-18-28-26(12-31(78-28)55-14-22(3)37(60)52-44(55)64)83-91(70,96)77-19-30-34(35(73-8)42(80-30)57-16-24(5)39(62)54-46(57)66)85-92(71,97)87-47(86-88(67,93)74-11-9-10-59)81-41(25(6)72-7)56-15-23(4)38(61)53-45(56)65/h14-16,20-21,25-32,34-35,41-42,47,59H,9-13,17-19H2,1-8H3,(H,67,93)(H,68,94)(H,69,95)(H,70,96)(H,71,97)(H,52,60,64)(H,53,61,65)(H,54,62,66)(H3,48,50,51,63)/t25?,26?,27?,28-,29-,30-,31-,32-,34?,35?,41-,42-,47?,88?,89?,90?,91?,92?/m1/s1.

What are the key properties of 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[[[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-[(1R)-2-methoxy-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]methoxy]-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione?

Where does this data come from?

All data for 1-[(2R,5R)-5-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[hydroxy(propan-2-yloxy)phosphinothioyl]oxymethyl]oxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-[hydroxy-[[(2R,5R)-3-[[[hydroxy(3-hydroxypropoxy)phosphinothioyl]oxy-[(1R)-2-methoxy-1-(5-methyl-2,4-dioxopyrimidin-1-yl)propoxy]methoxy]-sulfanylphosphoryl]oxy-4-methoxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy]phosphinothioyl]oxyoxolan-2-yl]-5-methylpyrimidine-2,4-dione is sourced from PubChem (CID 174043801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).