6-amino-1H-pyrimidin-2-one;diphosphono hydrogen phosphate;3,4,5-trihydroxypentanal

C9H20N3O15P3 — CID 174839766

IUPAC6-amino-1H-pyrimidin-2-one;diphosphono hydrogen phosphate;3,4,5-trihydroxypentanal
SMILESNc1ccnc(=O)[nH]1.O=CCC(O)C(O)CO.O=P(O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H10O4.C4H5N3O.H5O10P3/c6-2-1-4(8)5(9)3-7;5-3-1-2-6-4(8)7-3;1-11(2,3)9-13(7,8)10-12(4,5)6/h2,4-5,7-9H,1,3H2;1-2H,(H3,5,6,7,8);(H,7,8)(H2,1,2,3)(H2,4,5,6)
InChIKeyDYWVXJYMOJPHKQ-UHFFFAOYSA-N
MW503.19 g/mol
LogP-3.05
Rot. Bonds8

About 6-amino-1H-pyrimidin-2-one;diphosphono hydrogen phosphate;3,4,5-trihydroxypentanal

6-amino-1H-pyrimidin-2-one;diphosphono hydrogen phosphate;3,4,5-trihydroxypentanal (PubChem CID 174839766) has the molecular formula C9H20N3O15P3 and a molecular weight of 503.19 g/mol. Its IUPAC name is 6-amino-1H-pyrimidin-2-one;diphosphono hydrogen phosphate;3,4,5-trihydroxypentanal.

Molecular Properties

Compound Name6-amino-1H-pyrimidin-2-one;diphosphono hydrogen phosphate;3,4,5-trihydroxypentanal
PubChem CID174839766
Molecular FormulaC9H20N3O15P3
Molecular Weight503.19 g/mol
Exact Mass503.01
IUPAC Name6-amino-1H-pyrimidin-2-one;diphosphono hydrogen phosphate;3,4,5-trihydroxypentanal
SMILESNc1ccnc(=O)[nH]1.O=CCC(O)C(O)CO.O=P(O)(O)OP(=O)(O)OP(=O)(O)O
InChIInChI=1S/C5H10O4.C4H5N3O.H5O10P3/c6-2-1-4(8)5(9)3-7;5-3-1-2-6-4(8)7-3;1-11(2,3)9-13(7,8)10-12(4,5)6/h2,4-5,7-9H,1,3H2;1-2H,(H3,5,6,7,8);(H,7,8)(H2,1,2,3)(H2,4,5,6)
InChIKeyDYWVXJYMOJPHKQ-UHFFFAOYSA-N
XLogP-3.05
TPSA320.35 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500503.19
LogP ≤ 5-3.05
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-1H-pyrimidin-2-one;diphosphono hydrogen phosphate;3,4,5-trihydroxypentanal?
The IUPAC name of 6-amino-1H-pyrimidin-2-one;diphosphono hydrogen phosphate;3,4,5-trihydroxypentanal (CID 174839766) is 6-amino-1H-pyrimidin-2-one;diphosphono hydrogen phosphate;3,4,5-trihydroxypentanal.
What is the SMILES notation for 6-amino-1H-pyrimidin-2-one;diphosphono hydrogen phosphate;3,4,5-trihydroxypentanal?
The canonical SMILES for 6-amino-1H-pyrimidin-2-one;diphosphono hydrogen phosphate;3,4,5-trihydroxypentanal is Nc1ccnc(=O)[nH]1.O=CCC(O)C(O)CO.O=P(O)(O)OP(=O)(O)OP(=O)(O)O.
What is the InChIKey of 6-amino-1H-pyrimidin-2-one;diphosphono hydrogen phosphate;3,4,5-trihydroxypentanal?
The InChIKey is DYWVXJYMOJPHKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10O4.C4H5N3O.H5O10P3/c6-2-1-4(8)5(9)3-7;5-3-1-2-6-4(8)7-3;1-11(2,3)9-13(7,8)10-12(4,5)6/h2,4-5,7-9H,1,3H2;1-2H,(H3,5,6,7,8);(H,7,8)(H2,1,2,3)(H2,4,5,6).
What are the key properties of 6-amino-1H-pyrimidin-2-one;diphosphono hydrogen phosphate;3,4,5-trihydroxypentanal?
6-amino-1H-pyrimidin-2-one;diphosphono hydrogen phosphate;3,4,5-trihydroxypentanal has a molecular weight of 503.19 g/mol, XLogP of -3.05, 8 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-1H-pyrimidin-2-one;diphosphono hydrogen phosphate;3,4,5-trihydroxypentanal is sourced from PubChem (CID 174839766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).