2-methylpropyl (2S)-3-[[(4R,5R)-8-(2-amino-6-methoxypurin-9-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

C27H36N5O9P — CID 147357399

IUPAC2-methylpropyl (2S)-3-[[(4R,5R)-8-(2-amino-6-methoxypurin-9-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
SMILESCOc1nc(N)nc2c1ncn2C1OC(COP(=O)(C[C@@H](C)C(=O)OCC(C)C)Oc2ccccc2)[C@@H](O)[C@]12CCO2
InChIInChI=1S/C27H36N5O9P/c1-16(2)12-37-24(34)17(3)14-42(35,41-18-8-6-5-7-9-18)39-13-19-21(33)27(10-11-38-27)25(40-19)32-15-29-20-22(32)30-26(28)31-23(20)36-4/h5-9,15-17,19,21,25,33H,10-14H2,1-4H3,(H2,28,30,31)/t17-,19?,21-,25?,27-,42?/m1/s1
InChIKeyDGOUUKRONLKYMV-PSVRSPEESA-N
MW605.59 g/mol
LogP2.96
Rot. Bonds12

About 2-methylpropyl (2S)-3-[[(4R,5R)-8-(2-amino-6-methoxypurin-9-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate

2-methylpropyl (2S)-3-[[(4R,5R)-8-(2-amino-6-methoxypurin-9-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (PubChem CID 147357399) has the molecular formula C27H36N5O9P and a molecular weight of 605.59 g/mol. Its IUPAC name is 2-methylpropyl (2S)-3-[[(4R,5R)-8-(2-amino-6-methoxypurin-9-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.

Molecular Properties

Compound Name2-methylpropyl (2S)-3-[[(4R,5R)-8-(2-amino-6-methoxypurin-9-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
PubChem CID147357399
Molecular FormulaC27H36N5O9P
Molecular Weight605.59 g/mol
Exact Mass605.23
IUPAC Name2-methylpropyl (2S)-3-[[(4R,5R)-8-(2-amino-6-methoxypurin-9-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
SMILESCOc1nc(N)nc2c1ncn2C1OC(COP(=O)(C[C@@H](C)C(=O)OCC(C)C)Oc2ccccc2)[C@@H](O)[C@]12CCO2
InChIInChI=1S/C27H36N5O9P/c1-16(2)12-37-24(34)17(3)14-42(35,41-18-8-6-5-7-9-18)39-13-19-21(33)27(10-11-38-27)25(40-19)32-15-29-20-22(32)30-26(28)31-23(20)36-4/h5-9,15-17,19,21,25,33H,10-14H2,1-4H3,(H2,28,30,31)/t17-,19?,21-,25?,27-,42?/m1/s1
InChIKeyDGOUUKRONLKYMV-PSVRSPEESA-N
XLogP2.96
TPSA179.37 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.59
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-methylpropyl (2S)-3-[[(4R,5R)-8-(2-amino-6-methoxypurin-9-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate with MolForge

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Launch Full Analysis

Related Compounds

butyl (2S)-3-[[(4R,5R)-5-hydroxy-8-(6-methoxy-2-methylpurin-9-yl)-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate
CID 161183176
(3S)-4-[[(2R,3S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4,4-dichloro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]-3-methylbutan-2-one
CID 158015604
2-methylpropyl 2-[[[4-amino-5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 77147167
(3S)-3-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]butan-2-one;ethane
CID 90987677
propan-2-yl (2S)-2-[[[(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-3-hydroxy-4-methyl-4-(methylideneamino)oxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 149342185
(3S)-4-[[(2R,4S,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-bromo-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-[2-(3-oxobutyl)phenoxy]phosphoryl]-3-methylbutan-2-one
CID 159986663
propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphinothioyl]amino]propanoate
CID 122551715
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
2-methylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 123987892
(5R,6R,8R,9R)-6-(2-amino-6-methoxypurin-9-yl)-8-(hydroxymethyl)-1,7-dioxaspiro[4.4]nonan-9-ol
CID 67772128
(2R,3S,4R,5R)-5-(2-amino-6-methoxypurin-9-yl)-4-azido-4-methyl-2-[[(oxan-4-ylamino)-phenoxyphosphoryl]oxymethyl]oxolan-3-ol
CID 70914644
2,2-dimethylpropyl 2-[[[5-(2-amino-6-methoxypurin-9-yl)-3,4-dihydroxy-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate
CID 77451799

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl (2S)-3-[[(4R,5R)-8-(2-amino-6-methoxypurin-9-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?
The IUPAC name of 2-methylpropyl (2S)-3-[[(4R,5R)-8-(2-amino-6-methoxypurin-9-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate (CID 147357399) is 2-methylpropyl (2S)-3-[[(4R,5R)-8-(2-amino-6-methoxypurin-9-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate.
What is the SMILES notation for 2-methylpropyl (2S)-3-[[(4R,5R)-8-(2-amino-6-methoxypurin-9-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?
The canonical SMILES for 2-methylpropyl (2S)-3-[[(4R,5R)-8-(2-amino-6-methoxypurin-9-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is COc1nc(N)nc2c1ncn2C1OC(COP(=O)(C[C@@H](C)C(=O)OCC(C)C)Oc2ccccc2)[C@@H](O)[C@]12CCO2.
What is the InChIKey of 2-methylpropyl (2S)-3-[[(4R,5R)-8-(2-amino-6-methoxypurin-9-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?
The InChIKey is DGOUUKRONLKYMV-PSVRSPEESA-N. The full InChI is InChI=1S/C27H36N5O9P/c1-16(2)12-37-24(34)17(3)14-42(35,41-18-8-6-5-7-9-18)39-13-19-21(33)27(10-11-38-27)25(40-19)32-15-29-20-22(32)30-26(28)31-23(20)36-4/h5-9,15-17,19,21,25,33H,10-14H2,1-4H3,(H2,28,30,31)/t17-,19?,21-,25?,27-,42?/m1/s1.
What are the key properties of 2-methylpropyl (2S)-3-[[(4R,5R)-8-(2-amino-6-methoxypurin-9-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate?
2-methylpropyl (2S)-3-[[(4R,5R)-8-(2-amino-6-methoxypurin-9-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate has a molecular weight of 605.59 g/mol, XLogP of 2.96, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl (2S)-3-[[(4R,5R)-8-(2-amino-6-methoxypurin-9-yl)-5-hydroxy-1,7-dioxaspiro[3.4]octan-6-yl]methoxy-phenoxyphosphoryl]-2-methylpropanoate is sourced from PubChem (CID 147357399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).