2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;phosphoric acid

C10H26N5O15P3 — CID 173047343

IUPAC2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;phosphoric acid
SMILESNc1nc2c(c(=O)[nH]1)NCN2CCC(CO)CO.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C10H17N5O3.3H3O4P/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17;3*1-5(2,3)4/h6,12,16-17H,1-5H2,(H3,11,13,14,18);3*(H3,1,2,3,4)
InChIKeyLTXPOPJZXVHOEW-UHFFFAOYSA-N
MW549.26 g/mol
LogP-4.25
Rot. Bonds5

About 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;phosphoric acid

2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;phosphoric acid (PubChem CID 173047343) has the molecular formula C10H26N5O15P3 and a molecular weight of 549.26 g/mol. Its IUPAC name is 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;phosphoric acid.

Molecular Properties

Compound Name2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;phosphoric acid
PubChem CID173047343
Molecular FormulaC10H26N5O15P3
Molecular Weight549.26 g/mol
Exact Mass549.06
IUPAC Name2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;phosphoric acid
SMILESNc1nc2c(c(=O)[nH]1)NCN2CCC(CO)CO.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O
InChIInChI=1S/C10H17N5O3.3H3O4P/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17;3*1-5(2,3)4/h6,12,16-17H,1-5H2,(H3,11,13,14,18);3*(H3,1,2,3,4)
InChIKeyLTXPOPJZXVHOEW-UHFFFAOYSA-N
XLogP-4.25
TPSA360.78 Ų
H-Bond Donors14
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.26
LogP ≤ 5-4.25
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;phosphoric acid?
The IUPAC name of 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;phosphoric acid (CID 173047343) is 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;phosphoric acid.
What is the SMILES notation for 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;phosphoric acid?
The canonical SMILES for 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;phosphoric acid is Nc1nc2c(c(=O)[nH]1)NCN2CCC(CO)CO.O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.
What is the InChIKey of 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;phosphoric acid?
The InChIKey is LTXPOPJZXVHOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N5O3.3H3O4P/c11-10-13-8-7(9(18)14-10)12-5-15(8)2-1-6(3-16)4-17;3*1-5(2,3)4/h6,12,16-17H,1-5H2,(H3,11,13,14,18);3*(H3,1,2,3,4).
What are the key properties of 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;phosphoric acid?
2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;phosphoric acid has a molecular weight of 549.26 g/mol, XLogP of -4.25, 5 rotatable bonds, 14 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[4-hydroxy-3-(hydroxymethyl)butyl]-7,8-dihydro-1H-purin-6-one;phosphoric acid is sourced from PubChem (CID 173047343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).