5-amino-3-[(2R,3R,5S)-5-[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxy-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxymethyl]-3-hydroperoxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

C24H35N11O8P2 — CID 155094087

IUPAC5-amino-3-[(2R,3R,5S)-5-[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxy-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxymethyl]-3-hydroperoxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCC[C@]1(COP)O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC)[C@@H]1CCPOC[C@@H]1C[C@@H](OO)[C@H](n2nnc3c(=O)[nH]c(N)nc32)O1
InChIInChI=1S/C24H35N11O8P2/c1-3-24(8-39-44)12(16(38-2)22(42-24)34-10-29-14-17(25)27-9-28-18(14)34)4-5-45-40-7-11-6-13(43-37)21(41-11)35-19-15(32-33-35)20(36)31-23(26)30-19/h9-13,16,21-22,37,45H,3-8,44H2,1-2H3,(H2,25,27,28)(H3,26,30,31,36)/t11-,12-,13+,16+,21+,22+,24+/m0/s1
InChIKeyASBGQJSLBBSHTP-QHEBRJIBSA-N
MW667.56 g/mol
LogP0.78
Rot. Bonds13

About 5-amino-3-[(2R,3R,5S)-5-[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxy-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxymethyl]-3-hydroperoxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one

5-amino-3-[(2R,3R,5S)-5-[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxy-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxymethyl]-3-hydroperoxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (PubChem CID 155094087) has the molecular formula C24H35N11O8P2 and a molecular weight of 667.56 g/mol. Its IUPAC name is 5-amino-3-[(2R,3R,5S)-5-[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxy-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxymethyl]-3-hydroperoxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.

Molecular Properties

Compound Name5-amino-3-[(2R,3R,5S)-5-[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxy-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxymethyl]-3-hydroperoxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
PubChem CID155094087
Molecular FormulaC24H35N11O8P2
Molecular Weight667.56 g/mol
Exact Mass667.21
IUPAC Name5-amino-3-[(2R,3R,5S)-5-[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxy-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxymethyl]-3-hydroperoxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
SMILESCC[C@]1(COP)O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC)[C@@H]1CCPOC[C@@H]1C[C@@H](OO)[C@H](n2nnc3c(=O)[nH]c(N)nc32)O1
InChIInChI=1S/C24H35N11O8P2/c1-3-24(8-39-44)12(16(38-2)22(42-24)34-10-29-14-17(25)27-9-28-18(14)34)4-5-45-40-7-11-6-13(43-37)21(41-11)35-19-15(32-33-35)20(36)31-23(26)30-19/h9-13,16,21-22,37,45H,3-8,44H2,1-2H3,(H2,25,27,28)(H3,26,30,31,36)/t11-,12-,13+,16+,21+,22+,24+/m0/s1
InChIKeyASBGQJSLBBSHTP-QHEBRJIBSA-N
XLogP0.78
TPSA247.71 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500667.56
LogP ≤ 50.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze 5-amino-3-[(2R,3R,5S)-5-[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxy-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxymethyl]-3-hydroperoxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one with MolForge

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Related Compounds

5-amino-3-[(2R,3R,4S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4-fluoro-3-(hydroxymethyl)thiolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 155083178
2-amino-9-[(2R,3R,4S)-5-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxyphosphanyloxy]-3-hydroperoxy-4-methoxyoxolan-2-yl]-1H-purin-6-one
CID 155083162
[(2R,5S)-2-(5-amino-7-oxo-6H-triazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-5-methoxyoxolan-3-yl] [(2R,5R)-5-(6-aminopurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 163736654
9-[3-hydroperoxy-5-(hydroperoxymethyl)oxolan-2-yl]purin-6-amine
CID 88990119
2-amino-9-[(2R,3S)-5-[2-[(2S,3R,4S,5R)-5-(6-aminopurin-9-yl)-4-fluoro-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxy]-4,4-difluoro-3-hydroperoxyoxolan-2-yl]-1H-purin-6-one
CID 155083180
2-amino-9-[(2R,3R,4R)-5-[2-[[(2S,3S,4R,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-hydroxy-2-(phosphanyloxymethyl)oxolan-3-yl]methoxy]ethyl]-3-hydroperoxy-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 137123259
9-[(2R)-4-dihydroxyphosphinothioyloxy-5,5-diethyl-3-methoxyoxolan-2-yl]purin-6-amine
CID 163689829
5-amino-3-[(R)-[(6S,7S,11S,12R,13R)-13-(6-aminopurin-9-yl)-7-fluoro-4-hydroxy-12-methoxy-8-methyl-4-sulfanylidene-3,5,14-trioxa-4λ5-phosphatricyclo[8.4.0.01,11]tetradecan-6-yl]-hydroxymethyl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 174011464
2-amino-9-[(2R,3R,4S,5R)-5-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 137271328
2-amino-9-[(5S)-5-[[(1S,2R,4S,6S)-7-(6-aminopurin-9-yl)-4-hydroxy-2-methyl-3,8-dioxabicyclo[4.2.1]nonan-4-yl]methoxymethyl]oxolan-2-yl]-1H-purin-6-one
CID 174256506
5-amino-3-[(2R,3R,5S)-3-[2-[(2R,3R,4S,5R)-5-(7-aminotriazolo[4,5-d]pyrimidin-3-yl)-4-fluoro-3-hydroxyoxolan-2-yl]ethoxy-hydroxyphosphinothioyl]oxy-5-(hydroxymethyl)oxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 137149237
5-amino-3-[(1R,6S,8R,9S,10R,17R)-8-(6-aminopurin-9-yl)-9-fluoro-3,13-dihydroxy-2,4,7,14,16-pentaoxa-3-phosphatricyclo[13.2.1.06,10]octadecan-17-yl]-6H-triazolo[4,5-d]pyrimidin-7-one
CID 137123017

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[(2R,3R,5S)-5-[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxy-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxymethyl]-3-hydroperoxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The IUPAC name of 5-amino-3-[(2R,3R,5S)-5-[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxy-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxymethyl]-3-hydroperoxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one (CID 155094087) is 5-amino-3-[(2R,3R,5S)-5-[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxy-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxymethyl]-3-hydroperoxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one.
What is the SMILES notation for 5-amino-3-[(2R,3R,5S)-5-[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxy-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxymethyl]-3-hydroperoxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The canonical SMILES for 5-amino-3-[(2R,3R,5S)-5-[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxy-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxymethyl]-3-hydroperoxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is CC[C@]1(COP)O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC)[C@@H]1CCPOC[C@@H]1C[C@@H](OO)[C@H](n2nnc3c(=O)[nH]c(N)nc32)O1.
What is the InChIKey of 5-amino-3-[(2R,3R,5S)-5-[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxy-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxymethyl]-3-hydroperoxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
The InChIKey is ASBGQJSLBBSHTP-QHEBRJIBSA-N. The full InChI is InChI=1S/C24H35N11O8P2/c1-3-24(8-39-44)12(16(38-2)22(42-24)34-10-29-14-17(25)27-9-28-18(14)34)4-5-45-40-7-11-6-13(43-37)21(41-11)35-19-15(32-33-35)20(36)31-23(26)30-19/h9-13,16,21-22,37,45H,3-8,44H2,1-2H3,(H2,25,27,28)(H3,26,30,31,36)/t11-,12-,13+,16+,21+,22+,24+/m0/s1.
What are the key properties of 5-amino-3-[(2R,3R,5S)-5-[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxy-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxymethyl]-3-hydroperoxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one?
5-amino-3-[(2R,3R,5S)-5-[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxy-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxymethyl]-3-hydroperoxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one has a molecular weight of 667.56 g/mol, XLogP of 0.78, 13 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[(2R,3R,5S)-5-[2-[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-2-ethyl-4-methoxy-2-(phosphanyloxymethyl)oxolan-3-yl]ethylphosphanyloxymethyl]-3-hydroperoxyoxolan-2-yl]-6H-triazolo[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 155094087), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).