[(2R,3R,3aR,7aR)-2-(6-aminopurin-9-yl)-5-methoxy-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-phosphinino[4,3-b]furan-3-yl] acetate

C15H20N5O5P — CID 15476927

IUPAC[(2R,3R,3aR,7aR)-2-(6-aminopurin-9-yl)-5-methoxy-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-phosphinino[4,3-b]furan-3-yl] acetate
SMILESCOP1(=O)CC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OC(C)=O)[C@@H]2C1
InChIInChI=1S/C15H20N5O5P/c1-8(21)24-12-9-5-26(22,23-2)4-3-10(9)25-15(12)20-7-19-11-13(16)17-6-18-14(11)20/h6-7,9-10,12,15H,3-5H2,1-2H3,(H2,16,17,18)/t9-,10-,12-,15-,26?/m1/s1
InChIKeyUBYSJAXJMFDWTK-SOZKRVCHSA-N
MW381.33 g/mol
LogP1.18
Rot. Bonds3

About [(2R,3R,3aR,7aR)-2-(6-aminopurin-9-yl)-5-methoxy-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-phosphinino[4,3-b]furan-3-yl] acetate

[(2R,3R,3aR,7aR)-2-(6-aminopurin-9-yl)-5-methoxy-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-phosphinino[4,3-b]furan-3-yl] acetate (PubChem CID 15476927) has the molecular formula C15H20N5O5P and a molecular weight of 381.33 g/mol. Its IUPAC name is [(2R,3R,3aR,7aR)-2-(6-aminopurin-9-yl)-5-methoxy-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-phosphinino[4,3-b]furan-3-yl] acetate.

Molecular Properties

Compound Name[(2R,3R,3aR,7aR)-2-(6-aminopurin-9-yl)-5-methoxy-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-phosphinino[4,3-b]furan-3-yl] acetate
PubChem CID15476927
Molecular FormulaC15H20N5O5P
Molecular Weight381.33 g/mol
Exact Mass381.12
IUPAC Name[(2R,3R,3aR,7aR)-2-(6-aminopurin-9-yl)-5-methoxy-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-phosphinino[4,3-b]furan-3-yl] acetate
SMILESCOP1(=O)CC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OC(C)=O)[C@@H]2C1
InChIInChI=1S/C15H20N5O5P/c1-8(21)24-12-9-5-26(22,23-2)4-3-10(9)25-15(12)20-7-19-11-13(16)17-6-18-14(11)20/h6-7,9-10,12,15H,3-5H2,1-2H3,(H2,16,17,18)/t9-,10-,12-,15-,26?/m1/s1
InChIKeyUBYSJAXJMFDWTK-SOZKRVCHSA-N
XLogP1.18
TPSA131.45 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.33
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(2R,3R,3aR,7aR)-2-(6-aminopurin-9-yl)-5-methoxy-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-phosphinino[4,3-b]furan-3-yl] acetate with MolForge

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Launch Full Analysis

Related Compounds

methyl 2-[(2S,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]-2-hydroxyacetate
CID 70522054
[(2R,3S,4R,5R)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 13109686
[(2R,3R,4R,5S)-3,4-diacetyloxy-5-(6-aminopurin-9-yl)oxolan-2-yl]methyl acetate
CID 40806590
[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(ethylcarbamoyl)oxolan-3-yl] acetate
CID 3045032
[(2R,3R,4R,5S)-2-(6-aminopurin-9-yl)-4-(fluoromethyl)-5-(hydroxymethyl)oxolan-3-yl] acetate
CID 118466014
[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(2-hydroxyethylsulfanylmethyl)oxolan-3-yl] acetate
CID 10409349
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
[(2R,3S,4R,5R)-2-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-yl] acetate
CID 146018019
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 154585666
9-[(1R,6R,8R,9R,10R,15R,17R,18R)-17-(6-aminopurin-9-yl)-9,18-dimethoxy-3,12-dioxido-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 102110783
[(2R,3R,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-[[[hydroxy(phosphonooxy)phosphoryl]oxy-oxido-sulfidophosphaniumyl]oxymethyl]oxolan-3-yl] acetate
CID 102348826
[(2S,3R,4S,5S)-4-acetyloxy-5-(6-aminopurin-9-yl)-3-benzoyloxyoxolan-2-yl]methyl benzoate
CID 10436605

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,3aR,7aR)-2-(6-aminopurin-9-yl)-5-methoxy-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-phosphinino[4,3-b]furan-3-yl] acetate?
The IUPAC name of [(2R,3R,3aR,7aR)-2-(6-aminopurin-9-yl)-5-methoxy-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-phosphinino[4,3-b]furan-3-yl] acetate (CID 15476927) is [(2R,3R,3aR,7aR)-2-(6-aminopurin-9-yl)-5-methoxy-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-phosphinino[4,3-b]furan-3-yl] acetate.
What is the SMILES notation for [(2R,3R,3aR,7aR)-2-(6-aminopurin-9-yl)-5-methoxy-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-phosphinino[4,3-b]furan-3-yl] acetate?
The canonical SMILES for [(2R,3R,3aR,7aR)-2-(6-aminopurin-9-yl)-5-methoxy-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-phosphinino[4,3-b]furan-3-yl] acetate is COP1(=O)CC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](OC(C)=O)[C@@H]2C1.
What is the InChIKey of [(2R,3R,3aR,7aR)-2-(6-aminopurin-9-yl)-5-methoxy-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-phosphinino[4,3-b]furan-3-yl] acetate?
The InChIKey is UBYSJAXJMFDWTK-SOZKRVCHSA-N. The full InChI is InChI=1S/C15H20N5O5P/c1-8(21)24-12-9-5-26(22,23-2)4-3-10(9)25-15(12)20-7-19-11-13(16)17-6-18-14(11)20/h6-7,9-10,12,15H,3-5H2,1-2H3,(H2,16,17,18)/t9-,10-,12-,15-,26?/m1/s1.
What are the key properties of [(2R,3R,3aR,7aR)-2-(6-aminopurin-9-yl)-5-methoxy-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-phosphinino[4,3-b]furan-3-yl] acetate?
[(2R,3R,3aR,7aR)-2-(6-aminopurin-9-yl)-5-methoxy-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-phosphinino[4,3-b]furan-3-yl] acetate has a molecular weight of 381.33 g/mol, XLogP of 1.18, 3 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,3aR,7aR)-2-(6-aminopurin-9-yl)-5-methoxy-5-oxo-3,3a,4,6,7,7a-hexahydro-2H-phosphinino[4,3-b]furan-3-yl] acetate is sourced from PubChem (CID 15476927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).