[(1S)-1-hydroxy-2-[(3R,4R)-4-(6-oxo-1H-purin-9-yl)-1-(3-phosphonopropanoyl)pyrrolidin-3-yl]oxyethyl]phosphonic acid

C14H21N5O10P2 — CID 137206710

IUPAC[(1S)-1-hydroxy-2-[(3R,4R)-4-(6-oxo-1H-purin-9-yl)-1-(3-phosphonopropanoyl)pyrrolidin-3-yl]oxyethyl]phosphonic acid
SMILESO=C(CCP(=O)(O)O)N1C[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](OC[C@@H](O)P(=O)(O)O)C1
InChIInChI=1S/C14H21N5O10P2/c20-10(1-2-30(23,24)25)18-3-8(9(4-18)29-5-11(21)31(26,27)28)19-7-17-12-13(19)15-6-16-14(12)22/h6-9,11,21H,1-5H2,(H,15,16,22)(H2,23,24,25)(H2,26,27,28)/t8-,9-,11+/m1/s1
InChIKeyXXJLQNZZPDHXLI-KKZNHRDASA-N
MW481.30 g/mol
LogP-2.05
Rot. Bonds8

About [(1S)-1-hydroxy-2-[(3R,4R)-4-(6-oxo-1H-purin-9-yl)-1-(3-phosphonopropanoyl)pyrrolidin-3-yl]oxyethyl]phosphonic acid

[(1S)-1-hydroxy-2-[(3R,4R)-4-(6-oxo-1H-purin-9-yl)-1-(3-phosphonopropanoyl)pyrrolidin-3-yl]oxyethyl]phosphonic acid (PubChem CID 137206710) has the molecular formula C14H21N5O10P2 and a molecular weight of 481.30 g/mol. Its IUPAC name is [(1S)-1-hydroxy-2-[(3R,4R)-4-(6-oxo-1H-purin-9-yl)-1-(3-phosphonopropanoyl)pyrrolidin-3-yl]oxyethyl]phosphonic acid.

Molecular Properties

Compound Name[(1S)-1-hydroxy-2-[(3R,4R)-4-(6-oxo-1H-purin-9-yl)-1-(3-phosphonopropanoyl)pyrrolidin-3-yl]oxyethyl]phosphonic acid
PubChem CID137206710
Molecular FormulaC14H21N5O10P2
Molecular Weight481.30 g/mol
Exact Mass481.08
IUPAC Name[(1S)-1-hydroxy-2-[(3R,4R)-4-(6-oxo-1H-purin-9-yl)-1-(3-phosphonopropanoyl)pyrrolidin-3-yl]oxyethyl]phosphonic acid
SMILESO=C(CCP(=O)(O)O)N1C[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](OC[C@@H](O)P(=O)(O)O)C1
InChIInChI=1S/C14H21N5O10P2/c20-10(1-2-30(23,24)25)18-3-8(9(4-18)29-5-11(21)31(26,27)28)19-7-17-12-13(19)15-6-16-14(12)22/h6-9,11,21H,1-5H2,(H,15,16,22)(H2,23,24,25)(H2,26,27,28)/t8-,9-,11+/m1/s1
InChIKeyXXJLQNZZPDHXLI-KKZNHRDASA-N
XLogP-2.05
TPSA228.40 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.30
LogP ≤ 5-2.05
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-hydroxy-2-[(3R,4R)-4-(6-oxo-1H-purin-9-yl)-1-(3-phosphonopropanoyl)pyrrolidin-3-yl]oxyethyl]phosphonic acid?
The IUPAC name of [(1S)-1-hydroxy-2-[(3R,4R)-4-(6-oxo-1H-purin-9-yl)-1-(3-phosphonopropanoyl)pyrrolidin-3-yl]oxyethyl]phosphonic acid (CID 137206710) is [(1S)-1-hydroxy-2-[(3R,4R)-4-(6-oxo-1H-purin-9-yl)-1-(3-phosphonopropanoyl)pyrrolidin-3-yl]oxyethyl]phosphonic acid.
What is the SMILES notation for [(1S)-1-hydroxy-2-[(3R,4R)-4-(6-oxo-1H-purin-9-yl)-1-(3-phosphonopropanoyl)pyrrolidin-3-yl]oxyethyl]phosphonic acid?
The canonical SMILES for [(1S)-1-hydroxy-2-[(3R,4R)-4-(6-oxo-1H-purin-9-yl)-1-(3-phosphonopropanoyl)pyrrolidin-3-yl]oxyethyl]phosphonic acid is O=C(CCP(=O)(O)O)N1C[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](OC[C@@H](O)P(=O)(O)O)C1.
What is the InChIKey of [(1S)-1-hydroxy-2-[(3R,4R)-4-(6-oxo-1H-purin-9-yl)-1-(3-phosphonopropanoyl)pyrrolidin-3-yl]oxyethyl]phosphonic acid?
The InChIKey is XXJLQNZZPDHXLI-KKZNHRDASA-N. The full InChI is InChI=1S/C14H21N5O10P2/c20-10(1-2-30(23,24)25)18-3-8(9(4-18)29-5-11(21)31(26,27)28)19-7-17-12-13(19)15-6-16-14(12)22/h6-9,11,21H,1-5H2,(H,15,16,22)(H2,23,24,25)(H2,26,27,28)/t8-,9-,11+/m1/s1.
What are the key properties of [(1S)-1-hydroxy-2-[(3R,4R)-4-(6-oxo-1H-purin-9-yl)-1-(3-phosphonopropanoyl)pyrrolidin-3-yl]oxyethyl]phosphonic acid?
[(1S)-1-hydroxy-2-[(3R,4R)-4-(6-oxo-1H-purin-9-yl)-1-(3-phosphonopropanoyl)pyrrolidin-3-yl]oxyethyl]phosphonic acid has a molecular weight of 481.30 g/mol, XLogP of -2.05, 8 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-hydroxy-2-[(3R,4R)-4-(6-oxo-1H-purin-9-yl)-1-(3-phosphonopropanoyl)pyrrolidin-3-yl]oxyethyl]phosphonic acid is sourced from PubChem (CID 137206710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).