2-[[(2R)-3-[[9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-2-aminopropanoyl]amino]acetic acid

C15H19N7O10PS- — CID 135771862

IUPAC2-[[(2R)-3-[[9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-2-aminopropanoyl]amino]acetic acid
SMILESNc1nc2c(nc(SC[C@H](N)C(=O)NCC(=O)O)n2[C@@H]2O[C@@H]3COP(=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C15H20N7O10PS/c16-4(11(26)18-1-6(23)24)3-34-15-19-7-10(20-14(17)21-12(7)27)22(15)13-8(25)9-5(31-13)2-30-33(28,29)32-9/h4-5,8-9,13,25H,1-3,16H2,(H,18,26)(H,23,24)(H,28,29)(H3,17,20,21,27)/p-1/t4-,5+,8+,9+,13+/m0/s1
InChIKeyHSJNVEUZOVQQET-SWUDNVFSSA-M
MW520.40 g/mol
LogP-3.54
Rot. Bonds7

About 2-[[(2R)-3-[[9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-2-aminopropanoyl]amino]acetic acid

2-[[(2R)-3-[[9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-2-aminopropanoyl]amino]acetic acid (PubChem CID 135771862) has the molecular formula C15H19N7O10PS- and a molecular weight of 520.40 g/mol. Its IUPAC name is 2-[[(2R)-3-[[9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-2-aminopropanoyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-3-[[9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-2-aminopropanoyl]amino]acetic acid
PubChem CID135771862
Molecular FormulaC15H19N7O10PS-
Molecular Weight520.40 g/mol
Exact Mass520.07
IUPAC Name2-[[(2R)-3-[[9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-2-aminopropanoyl]amino]acetic acid
SMILESNc1nc2c(nc(SC[C@H](N)C(=O)NCC(=O)O)n2[C@@H]2O[C@@H]3COP(=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C15H20N7O10PS/c16-4(11(26)18-1-6(23)24)3-34-15-19-7-10(20-14(17)21-12(7)27)22(15)13-8(25)9-5(31-13)2-30-33(28,29)32-9/h4-5,8-9,13,25H,1-3,16H2,(H,18,26)(H,23,24)(H,28,29)(H3,17,20,21,27)/p-1/t4-,5+,8+,9+,13+/m0/s1
InChIKeyHSJNVEUZOVQQET-SWUDNVFSSA-M
XLogP-3.54
TPSA270.06 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500520.40
LogP ≤ 5-3.54
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-[[(2R)-3-[[9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-2-aminopropanoyl]amino]acetic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[2-[[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]ethyl]benzamide;hydron
CID 161398776
9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-azidoethylsulfanyl)-1H-purin-6-one
CID 162469668
9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[(4-methoxyphenyl)methylsulfanyl]-1H-purin-6-one
CID 162469660
2-amino-9-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-8-bromo-6-oxo-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-8-bromo-1H-purin-6-one
CID 140575883
5-[[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-N-(2-methoxyethyl)pentanamide;hydron
CID 160641577
[3-[[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanylmethyl]phenyl]boronic acid
CID 162469735
sodium 2-amino-8-bromo-9-[(6R,7S)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-1H-purin-6-one
CID 135665277
9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-(2-hydroxyethylsulfanyl)-1H-purin-6-one
CID 136864702
9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-[4-(2-ethoxyethylsulfanyl)phenyl]sulfanyl-1H-purin-6-one
CID 162469764
[4-[[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]phenyl]boronic acid
CID 162469677
2-amino-9-[(1R,6R,8R,9S,15R,17R)-17-(2-amino-6-oxo-8-phenyl-1H-purin-9-yl)-9,18-dihydroxy-3,12-dioxido-3,12-dioxo-2,4,7,11,13,16-hexaoxa-3λ5,12λ5-diphosphatricyclo[13.3.0.06,10]octadecan-8-yl]-8-phenyl-1H-purin-6-one
CID 140575887
9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-phenyl-1H-purin-6-one
CID 157421489

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-3-[[9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-2-aminopropanoyl]amino]acetic acid?
The IUPAC name of 2-[[(2R)-3-[[9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-2-aminopropanoyl]amino]acetic acid (CID 135771862) is 2-[[(2R)-3-[[9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-2-aminopropanoyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2R)-3-[[9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-2-aminopropanoyl]amino]acetic acid?
The canonical SMILES for 2-[[(2R)-3-[[9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-2-aminopropanoyl]amino]acetic acid is Nc1nc2c(nc(SC[C@H](N)C(=O)NCC(=O)O)n2[C@@H]2O[C@@H]3COP(=O)([O-])O[C@H]3[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 2-[[(2R)-3-[[9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-2-aminopropanoyl]amino]acetic acid?
The InChIKey is HSJNVEUZOVQQET-SWUDNVFSSA-M. The full InChI is InChI=1S/C15H20N7O10PS/c16-4(11(26)18-1-6(23)24)3-34-15-19-7-10(20-14(17)21-12(7)27)22(15)13-8(25)9-5(31-13)2-30-33(28,29)32-9/h4-5,8-9,13,25H,1-3,16H2,(H,18,26)(H,23,24)(H,28,29)(H3,17,20,21,27)/p-1/t4-,5+,8+,9+,13+/m0/s1.
What are the key properties of 2-[[(2R)-3-[[9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-2-aminopropanoyl]amino]acetic acid?
2-[[(2R)-3-[[9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-2-aminopropanoyl]amino]acetic acid has a molecular weight of 520.40 g/mol, XLogP of -3.54, 7 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-3-[[9-[(4aR,6R,7R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-6-oxo-1H-purin-8-yl]sulfanyl]-2-aminopropanoyl]amino]acetic acid is sourced from PubChem (CID 135771862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).