[[(5R,6R,7R)-2-(2-amino-6-oxo-1H-purin-9-yl)-6,7-dihydroxy-7-methyl-4-oxaspiro[2.4]heptan-5-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

C23H34N5O14P — CID 163411045

IUPAC[[(5R,6R,7R)-2-(2-amino-6-oxo-1H-purin-9-yl)-6,7-dihydroxy-7-methyl-4-oxaspiro[2.4]heptan-5-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OC[C@H]1OC2(CC2n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O
InChIInChI=1S/C23H34N5O14P/c1-11(2)40-20(31)35-9-38-43(34,39-10-36-21(32)41-12(3)4)37-7-13-16(29)22(5,33)23(42-13)6-14(23)28-8-25-15-17(28)26-19(24)27-18(15)30/h8,11-14,16,29,33H,6-7,9-10H2,1-5H3,(H3,24,26,27,30)/t13-,14?,16-,22-,23?/m1/s1
InChIKeyAAMZYUKZDZPMHJ-YGEZMSSASA-N
MW635.52 g/mol
LogP1.09
Rot. Bonds12

About [[(5R,6R,7R)-2-(2-amino-6-oxo-1H-purin-9-yl)-6,7-dihydroxy-7-methyl-4-oxaspiro[2.4]heptan-5-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate

[[(5R,6R,7R)-2-(2-amino-6-oxo-1H-purin-9-yl)-6,7-dihydroxy-7-methyl-4-oxaspiro[2.4]heptan-5-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (PubChem CID 163411045) has the molecular formula C23H34N5O14P and a molecular weight of 635.52 g/mol. Its IUPAC name is [[(5R,6R,7R)-2-(2-amino-6-oxo-1H-purin-9-yl)-6,7-dihydroxy-7-methyl-4-oxaspiro[2.4]heptan-5-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.

Molecular Properties

Compound Name[[(5R,6R,7R)-2-(2-amino-6-oxo-1H-purin-9-yl)-6,7-dihydroxy-7-methyl-4-oxaspiro[2.4]heptan-5-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
PubChem CID163411045
Molecular FormulaC23H34N5O14P
Molecular Weight635.52 g/mol
Exact Mass635.18
IUPAC Name[[(5R,6R,7R)-2-(2-amino-6-oxo-1H-purin-9-yl)-6,7-dihydroxy-7-methyl-4-oxaspiro[2.4]heptan-5-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
SMILESCC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OC[C@H]1OC2(CC2n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O
InChIInChI=1S/C23H34N5O14P/c1-11(2)40-20(31)35-9-38-43(34,39-10-36-21(32)41-12(3)4)37-7-13-16(29)22(5,33)23(42-13)6-14(23)28-8-25-15-17(28)26-19(24)27-18(15)30/h8,11-14,16,29,33H,6-7,9-10H2,1-5H3,(H3,24,26,27,30)/t13-,14?,16-,22-,23?/m1/s1
InChIKeyAAMZYUKZDZPMHJ-YGEZMSSASA-N
XLogP1.09
TPSA255.10 Ų
H-Bond Donors4
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.52
LogP ≤ 51.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [[(5R,6R,7R)-2-(2-amino-6-oxo-1H-purin-9-yl)-6,7-dihydroxy-7-methyl-4-oxaspiro[2.4]heptan-5-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate with MolForge

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Related Compounds

propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 137132857
ethyl (2S)-2-[[[(1S,3R)-7-(2-amino-6-oxo-1H-purin-9-yl)-4,5-dihydroxy-2-oxabicyclo[3.2.0]heptan-3-yl]methoxy-[[(2S)-1-ethoxy-4-methyl-1-oxopentan-2-yl]amino]phosphoryl]amino]-4-methylpentanoate
CID 136624726
[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-hydroxyphosphoryl]-hydroxyphosphoryl]phosphonic acid
CID 171380298
propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-fluoro-4-(fluoromethyl)-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
CID 159698725
propan-2-yl (2S)-2-[[[(2R,3R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 136992466
propan-2-yl (2S)-3-[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxy-4-prop-1-ynyloxolan-2-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
CID 161312607
propan-2-yl 2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-benzylphosphoryl]amino]propanoate
CID 174032595
[[(2S,3S,4R,5R)-5-(2,6-dimethylpurin-9-yl)-2,4-difluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate
CID 126549457
propan-2-yl 2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 136992424
propan-2-yl (2S)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 136992423
propan-2-yl (2R)-2-[[[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-chloro-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 136992420
propan-2-yl (2S)-2-[[[(2R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-hydroxyoxolan-2-yl]methoxy-naphthalen-1-yloxyphosphoryl]amino]propanoate
CID 145314683

Frequently Asked Questions

What is the IUPAC name of [[(5R,6R,7R)-2-(2-amino-6-oxo-1H-purin-9-yl)-6,7-dihydroxy-7-methyl-4-oxaspiro[2.4]heptan-5-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The IUPAC name of [[(5R,6R,7R)-2-(2-amino-6-oxo-1H-purin-9-yl)-6,7-dihydroxy-7-methyl-4-oxaspiro[2.4]heptan-5-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate (CID 163411045) is [[(5R,6R,7R)-2-(2-amino-6-oxo-1H-purin-9-yl)-6,7-dihydroxy-7-methyl-4-oxaspiro[2.4]heptan-5-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate.
What is the SMILES notation for [[(5R,6R,7R)-2-(2-amino-6-oxo-1H-purin-9-yl)-6,7-dihydroxy-7-methyl-4-oxaspiro[2.4]heptan-5-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The canonical SMILES for [[(5R,6R,7R)-2-(2-amino-6-oxo-1H-purin-9-yl)-6,7-dihydroxy-7-methyl-4-oxaspiro[2.4]heptan-5-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is CC(C)OC(=O)OCOP(=O)(OCOC(=O)OC(C)C)OC[C@H]1OC2(CC2n2cnc3c(=O)[nH]c(N)nc32)[C@](C)(O)[C@@H]1O.
What is the InChIKey of [[(5R,6R,7R)-2-(2-amino-6-oxo-1H-purin-9-yl)-6,7-dihydroxy-7-methyl-4-oxaspiro[2.4]heptan-5-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
The InChIKey is AAMZYUKZDZPMHJ-YGEZMSSASA-N. The full InChI is InChI=1S/C23H34N5O14P/c1-11(2)40-20(31)35-9-38-43(34,39-10-36-21(32)41-12(3)4)37-7-13-16(29)22(5,33)23(42-13)6-14(23)28-8-25-15-17(28)26-19(24)27-18(15)30/h8,11-14,16,29,33H,6-7,9-10H2,1-5H3,(H3,24,26,27,30)/t13-,14?,16-,22-,23?/m1/s1.
What are the key properties of [[(5R,6R,7R)-2-(2-amino-6-oxo-1H-purin-9-yl)-6,7-dihydroxy-7-methyl-4-oxaspiro[2.4]heptan-5-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate?
[[(5R,6R,7R)-2-(2-amino-6-oxo-1H-purin-9-yl)-6,7-dihydroxy-7-methyl-4-oxaspiro[2.4]heptan-5-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate has a molecular weight of 635.52 g/mol, XLogP of 1.09, 12 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [[(5R,6R,7R)-2-(2-amino-6-oxo-1H-purin-9-yl)-6,7-dihydroxy-7-methyl-4-oxaspiro[2.4]heptan-5-yl]methoxy-(propan-2-yloxycarbonyloxymethoxy)phosphoryl]oxymethyl propan-2-yl carbonate is sourced from PubChem (CID 163411045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).