2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl phosphono hydrogen phosphate

C8H13N5O9P2 — CID 135434163

IUPAC2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl phosphono hydrogen phosphate
SMILESNc1nc2c(ncn2COCCOP(=O)(O)OP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C8H13N5O9P2/c9-8-11-6-5(7(14)12-8)10-3-13(6)4-20-1-2-21-24(18,19)22-23(15,16)17/h3H,1-2,4H2,(H,18,19)(H2,15,16,17)(H3,9,11,12,14)
InChIKeySTXXGSWOWSSPRV-UHFFFAOYSA-N
MW385.17 g/mol
LogP-1.10
Rot. Bonds8

About 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl phosphono hydrogen phosphate

2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl phosphono hydrogen phosphate (PubChem CID 135434163) has the molecular formula C8H13N5O9P2 and a molecular weight of 385.17 g/mol. Its IUPAC name is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl phosphono hydrogen phosphate.

Molecular Properties

Compound Name2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl phosphono hydrogen phosphate
PubChem CID135434163
Molecular FormulaC8H13N5O9P2
Molecular Weight385.17 g/mol
Exact Mass385.02
IUPAC Name2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl phosphono hydrogen phosphate
SMILESNc1nc2c(ncn2COCCOP(=O)(O)OP(=O)(O)O)c(=O)[nH]1
InChIInChI=1S/C8H13N5O9P2/c9-8-11-6-5(7(14)12-8)10-3-13(6)4-20-1-2-21-24(18,19)22-23(15,16)17/h3H,1-2,4H2,(H,18,19)(H2,15,16,17)(H3,9,11,12,14)
InChIKeySTXXGSWOWSSPRV-UHFFFAOYSA-N
XLogP-1.10
TPSA212.11 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.17
LogP ≤ 5-1.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl phosphono hydrogen phosphate?
The IUPAC name of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl phosphono hydrogen phosphate (CID 135434163) is 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl phosphono hydrogen phosphate.
What is the SMILES notation for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl phosphono hydrogen phosphate?
The canonical SMILES for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl phosphono hydrogen phosphate is Nc1nc2c(ncn2COCCOP(=O)(O)OP(=O)(O)O)c(=O)[nH]1.
What is the InChIKey of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl phosphono hydrogen phosphate?
The InChIKey is STXXGSWOWSSPRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O9P2/c9-8-11-6-5(7(14)12-8)10-3-13(6)4-20-1-2-21-24(18,19)22-23(15,16)17/h3H,1-2,4H2,(H,18,19)(H2,15,16,17)(H3,9,11,12,14).
What are the key properties of 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl phosphono hydrogen phosphate?
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl phosphono hydrogen phosphate has a molecular weight of 385.17 g/mol, XLogP of -1.10, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl phosphono hydrogen phosphate is sourced from PubChem (CID 135434163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).