3-(2-aminoethoxy)-N-[2-[2-[2-[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]propanamide

C63H92BrN17O30P4S5 — CID 169302582

About 3-(2-aminoethoxy)-N-[2-[2-[2-[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]propanamide

3-(2-aminoethoxy)-N-[2-[2-[2-[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]propanamide (PubChem CID 169302582) has the molecular formula C63H92BrN17O30P4S5 and a molecular weight of 1931.65 g/mol. Its IUPAC name is 3-(2-aminoethoxy)-N-[2-[2-[2-[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]propanamide.

Molecular Properties

• Compound Name: 3-(2-aminoethoxy)-N-[2-[2-[2-[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]propanamide
• PubChem CID: 169302582
• Molecular Formula: C63H92BrN17O30P4S5
• Molecular Weight: 1931.65 g/mol
• Exact Mass: 1929.29
• IUPAC Name: 3-(2-aminoethoxy)-N-[2-[2-[2-[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]propanamide
• SMILES: CO[C@H]1C(OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)CC2OP(=S)(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)CC2OP(=S)(OCCOCCOCCNC(=O)CCOCCN)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)CC2C(C)C)[C@@H](COP(O)(=S)OC2[C@@H](CO)O[C@@H](n3cc(Br)c(=O)[nH]c3=O)[C@H]2OC)O[C@H]1n1ccc(N)nc1=O
• InChI: InChI=1S/C63H92BrN17O30P4S5/c1-31(2)33-20-45(77-11-6-42(66)71-60(77)87)103-38(33)26-101-114(118,98-19-18-97-17-16-96-15-10-69-44(83)8-13-95-14-9-65)108-35-21-46(79-23-32(3)54(84)75-62(79)89)104-40(35)28-102-115(119,120)109-36-22-47(81-30-70-48-53(81)73-59(68)74-56(48)86)105-39(36)27-99-112(91,116)111-50-41(107-57(52(50)94-5)78-12-7-43(67)72-61(78)88)29-100-113(92,117)110-49-37(25-82)106-58(51(49)93-4)80-24-34(64)55(85)76-63(80)90/h6-7,11-12,23-24,30-31,33,35-41,45-47,49-52,57-58,82H,8-10,13-22,25-29,65H2,1-5H3,(H,69,83)(H,91,116)(H,92,117)(H,119,120)(H2,66,71,87)(H2,67,72,88)(H,75,84,89)(H,76,85,90)(H3,68,73,74,86)/t33?,35?,36?,37-,38-,39-,40-,41-,45-,46-,47-,49?,50?,51+,52+,57-,58-,112?,113?,114?/m1/s1
• InChIKey: LBKSFTJKRNOQMB-WKQHMXLLSA-N
• XLogP: -0.55
• TPSA: 612.31 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 45
• Rotatable Bonds: 44
• Heavy Atoms: 120
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1931.65
LogP ≤ 5	-0.55
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoethoxy)-N-[2-[2-[2-[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]propanamide?

The IUPAC name of 3-(2-aminoethoxy)-N-[2-[2-[2-[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]propanamide (CID 169302582) is 3-(2-aminoethoxy)-N-[2-[2-[2-[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]propanamide.

What is the SMILES notation for 3-(2-aminoethoxy)-N-[2-[2-[2-[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]propanamide?

The canonical SMILES for 3-(2-aminoethoxy)-N-[2-[2-[2-[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]propanamide is CO[C@H]1C(OP(O)(=S)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)CC2OP(=S)(S)OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)CC2OP(=S)(OCCOCCOCCNC(=O)CCOCCN)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)CC2C(C)C)[C@@H](COP(O)(=S)OC2[C@@H](CO)O[C@@H](n3cc(Br)c(=O)[nH]c3=O)[C@H]2OC)O[C@H]1n1ccc(N)nc1=O.

What is the InChIKey of 3-(2-aminoethoxy)-N-[2-[2-[2-[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]propanamide?

The InChIKey is LBKSFTJKRNOQMB-WKQHMXLLSA-N. The full InChI is InChI=1S/C63H92BrN17O30P4S5/c1-31(2)33-20-45(77-11-6-42(66)71-60(77)87)103-38(33)26-101-114(118,98-19-18-97-17-16-96-15-10-69-44(83)8-13-95-14-9-65)108-35-21-46(79-23-32(3)54(84)75-62(79)89)104-40(35)28-102-115(119,120)109-36-22-47(81-30-70-48-53(81)73-59(68)74-56(48)86)105-39(36)27-99-112(91,116)111-50-41(107-57(52(50)94-5)78-12-7-43(67)72-61(78)88)29-100-113(92,117)110-49-37(25-82)106-58(51(49)93-4)80-24-34(64)55(85)76-63(80)90/h6-7,11-12,23-24,30-31,33,35-41,45-47,49-52,57-58,82H,8-10,13-22,25-29,65H2,1-5H3,(H,69,83)(H,91,116)(H,92,117)(H,119,120)(H2,66,71,87)(H2,67,72,88)(H,75,84,89)(H,76,85,90)(H3,68,73,74,86)/t33?,35?,36?,37-,38-,39-,40-,41-,45-,46-,47-,49?,50?,51+,52+,57-,58-,112?,113?,114?/m1/s1.

What are the key properties of 3-(2-aminoethoxy)-N-[2-[2-[2-[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]propanamide?

3-(2-aminoethoxy)-N-[2-[2-[2-[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]propanamide has a molecular weight of 1931.65 g/mol, XLogP of -0.55, 44 rotatable bonds, 12 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-aminoethoxy)-N-[2-[2-[2-[[(2R,5R)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-2-[[[(2R,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-[[[(2R,4S,5R)-5-(5-bromo-2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]-4-methoxyoxolan-3-yl]oxy-hydroxyphosphinothioyl]oxymethyl]oxolan-3-yl]oxy-sulfanylphosphinothioyl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl]oxy-[[(2S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-propan-2-yloxolan-2-yl]methoxy]phosphinothioyl]oxyethoxy]ethoxy]ethyl]propanamide is sourced from PubChem (CID 169302582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).