propan-2-yl (2S)-4-[[(2R,3S,3aS,7aS)-2-(6-aminopurin-9-yl)-3-cyano-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-2-methylbutanoate

C21H29N6O6P — CID 146671215

IUPACpropan-2-yl (2S)-4-[[(2R,3S,3aS,7aS)-2-(6-aminopurin-9-yl)-3-cyano-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-2-methylbutanoate
SMILESCC(C)OC(=O)[C@@H](C)CCOP1(=O)C[C@@H]2[C@@H](CO1)O[C@@H](n1cnc3c(N)ncnc31)[C@]2(C)C#N
InChIInChI=1S/C21H29N6O6P/c1-12(2)32-19(28)13(3)5-6-30-34(29)8-14-15(7-31-34)33-20(21(14,4)9-22)27-11-26-16-17(23)24-10-25-18(16)27/h10-15,20H,5-8H2,1-4H3,(H2,23,24,25)/t13-,14+,15+,20+,21+,34?/m0/s1
InChIKeyHDRJJMJIMSPULF-MBWKKJHGSA-N
MW492.47 g/mol
LogP2.67
Rot. Bonds7

About propan-2-yl (2S)-4-[[(2R,3S,3aS,7aS)-2-(6-aminopurin-9-yl)-3-cyano-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-2-methylbutanoate

propan-2-yl (2S)-4-[[(2R,3S,3aS,7aS)-2-(6-aminopurin-9-yl)-3-cyano-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-2-methylbutanoate (PubChem CID 146671215) has the molecular formula C21H29N6O6P and a molecular weight of 492.47 g/mol. Its IUPAC name is propan-2-yl (2S)-4-[[(2R,3S,3aS,7aS)-2-(6-aminopurin-9-yl)-3-cyano-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-2-methylbutanoate.

Molecular Properties

Compound Namepropan-2-yl (2S)-4-[[(2R,3S,3aS,7aS)-2-(6-aminopurin-9-yl)-3-cyano-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-2-methylbutanoate
PubChem CID146671215
Molecular FormulaC21H29N6O6P
Molecular Weight492.47 g/mol
Exact Mass492.19
IUPAC Namepropan-2-yl (2S)-4-[[(2R,3S,3aS,7aS)-2-(6-aminopurin-9-yl)-3-cyano-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-2-methylbutanoate
SMILESCC(C)OC(=O)[C@@H](C)CCOP1(=O)C[C@@H]2[C@@H](CO1)O[C@@H](n1cnc3c(N)ncnc31)[C@]2(C)C#N
InChIInChI=1S/C21H29N6O6P/c1-12(2)32-19(28)13(3)5-6-30-34(29)8-14-15(7-31-34)33-20(21(14,4)9-22)27-11-26-16-17(23)24-10-25-18(16)27/h10-15,20H,5-8H2,1-4H3,(H2,23,24,25)/t13-,14+,15+,20+,21+,34?/m0/s1
InChIKeyHDRJJMJIMSPULF-MBWKKJHGSA-N
XLogP2.67
TPSA164.47 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.47
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze propan-2-yl (2S)-4-[[(2R,3S,3aS,7aS)-2-(6-aminopurin-9-yl)-3-cyano-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-2-methylbutanoate with MolForge

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Related Compounds

propan-2-yl (2S)-4-[[(2R,4aR,6R,7R,7aS)-7-amino-6-(6-aminopurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 146671251
propan-2-yl (2S)-4-[[(2S,4aR,6R,7aS)-6-(6-amino-2-chloropurin-9-yl)-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 150790801
propan-2-yl (2S)-4-[[(2R,4aR,6R,7R,7aR)-7-chloro-7-methyl-6-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
CID 159601962
9-[(2S,4aR,6R,7aR)-7,7-dichloro-2-propan-2-yloxy-2-sulfanylidene-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]purin-6-amine
CID 118125715
[(15R)-8,17-bis(6-aminopurin-9-yl)-9-fluoro-18-hydroxy-12-methoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.2.1.06,10]octadecan-3-yl]oxymethyl propan-2-yl carbonate
CID 129202890
(1S,7R,9R,10S,16R,18R,19R,20R)-9,18-bis(6-aminopurin-9-yl)-4,13-dihydroxy-4,13-dioxo-2,5,8,11,14,17-hexaoxa-4λ5,13λ5-diphosphatricyclo[14.2.1.17,10]icosane-19,20-diol
CID 152729374
propan-2-yl (2R)-2-[[(2S,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(2R,4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[(4aR,6R,7R,7aR)-6-(6-aminopurin-9-yl)-7-chloro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]amino]propanoate;propan-2-yl (2R)-2-[[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-4-chloro-3-hydroxy-4-methyloxolan-2-yl]methoxy-[2-(3-hydroxy-2,2-dimethylpropanoyl)sulfanylethoxy]phosphoryl]amino]propanoate
CID 161307193
[(6R,8R,15R,17R)-8,17-bis(6-aminopurin-9-yl)-9,18-difluoro-3-[(1-methylcyclohexanecarbonyl)oxymethoxy]-3,12-dioxo-2,4,7,11,13-pentaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-12-yl]oxymethyl 1-methylcyclohexane-1-carboxylate
CID 174009212
[(1S,6R,8R,9R,10R,16R,18R,19R)-8,18-bis(6-aminopurin-9-yl)-3-(2,2-dimethylpropanoyloxymethoxy)-9,19-difluoro-3,13-dioxo-2,4,7,11,14,17-hexaoxa-3λ5,13λ5-diphosphatricyclo[14.2.1.06,10]nonadecan-13-yl]oxymethyl 2,2-dimethylpropanoate
CID 162391151
9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-3,12-dihydroxy-9,18-dimethoxy-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]purin-6-amine
CID 102110784
9-[[2-[2-(15-methylhexadecoxy)ethoxy]-2-oxo-1,4,2λ5-dioxaphosphinan-5-yl]methyl]purin-6-amine
CID 24969806
(2S)-2-[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-2-hydroxyacetic acid
CID 97305094

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-4-[[(2R,3S,3aS,7aS)-2-(6-aminopurin-9-yl)-3-cyano-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-2-methylbutanoate?
The IUPAC name of propan-2-yl (2S)-4-[[(2R,3S,3aS,7aS)-2-(6-aminopurin-9-yl)-3-cyano-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-2-methylbutanoate (CID 146671215) is propan-2-yl (2S)-4-[[(2R,3S,3aS,7aS)-2-(6-aminopurin-9-yl)-3-cyano-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-2-methylbutanoate.
What is the SMILES notation for propan-2-yl (2S)-4-[[(2R,3S,3aS,7aS)-2-(6-aminopurin-9-yl)-3-cyano-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-2-methylbutanoate?
The canonical SMILES for propan-2-yl (2S)-4-[[(2R,3S,3aS,7aS)-2-(6-aminopurin-9-yl)-3-cyano-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-2-methylbutanoate is CC(C)OC(=O)[C@@H](C)CCOP1(=O)C[C@@H]2[C@@H](CO1)O[C@@H](n1cnc3c(N)ncnc31)[C@]2(C)C#N.
What is the InChIKey of propan-2-yl (2S)-4-[[(2R,3S,3aS,7aS)-2-(6-aminopurin-9-yl)-3-cyano-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-2-methylbutanoate?
The InChIKey is HDRJJMJIMSPULF-MBWKKJHGSA-N. The full InChI is InChI=1S/C21H29N6O6P/c1-12(2)32-19(28)13(3)5-6-30-34(29)8-14-15(7-31-34)33-20(21(14,4)9-22)27-11-26-16-17(23)24-10-25-18(16)27/h10-15,20H,5-8H2,1-4H3,(H2,23,24,25)/t13-,14+,15+,20+,21+,34?/m0/s1.
What are the key properties of propan-2-yl (2S)-4-[[(2R,3S,3aS,7aS)-2-(6-aminopurin-9-yl)-3-cyano-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-2-methylbutanoate?
propan-2-yl (2S)-4-[[(2R,3S,3aS,7aS)-2-(6-aminopurin-9-yl)-3-cyano-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-2-methylbutanoate has a molecular weight of 492.47 g/mol, XLogP of 2.67, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (2S)-4-[[(2R,3S,3aS,7aS)-2-(6-aminopurin-9-yl)-3-cyano-3-methyl-5-oxo-3a,4,7,7a-tetrahydro-2H-furo[3,2-d]oxaphosphinin-5-yl]oxy]-2-methylbutanoate is sourced from PubChem (CID 146671215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).