[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;phosphoric acid

C8H17N3O10P2 — CID 174487238

IUPAC[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;phosphoric acid
SMILESNc1ccn(CC(CO)OCP(=O)(O)O)c(=O)n1.O=P(O)(O)O
InChIInChI=1S/C8H14N3O6P.H3O4P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16;1-5(2,3)4/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16);(H3,1,2,3,4)
InChIKeyXLLRDPOTZPZUNL-UHFFFAOYSA-N
MW377.18 g/mol
LogP-2.59
Rot. Bonds6

About [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;phosphoric acid

[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;phosphoric acid (PubChem CID 174487238) has the molecular formula C8H17N3O10P2 and a molecular weight of 377.18 g/mol. Its IUPAC name is [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;phosphoric acid.

Molecular Properties

Compound Name[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;phosphoric acid
PubChem CID174487238
Molecular FormulaC8H17N3O10P2
Molecular Weight377.18 g/mol
Exact Mass377.04
IUPAC Name[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;phosphoric acid
SMILESNc1ccn(CC(CO)OCP(=O)(O)O)c(=O)n1.O=P(O)(O)O
InChIInChI=1S/C8H14N3O6P.H3O4P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16;1-5(2,3)4/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16);(H3,1,2,3,4)
InChIKeyXLLRDPOTZPZUNL-UHFFFAOYSA-N
XLogP-2.59
TPSA225.66 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500377.18
LogP ≤ 5-2.59
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;sulfane
CID 157233007
adamantan-1-amine;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 174796348
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;2-[3-(dioctadecylamino)propyl-(2-hydroxyethyl)amino]ethanol
CID 174885428
4-amino-1-[3-hydroxy-2-(phosphanylmethoxy)propyl]pyrimidin-2-one
CID 57318291
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-dodecoxyphosphinic acid
CID 5272922
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-hydroxy-oxophosphanium
CID 90431923
[(2S)-1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-[(2R)-2-butoxy-3-methoxypropoxy]phosphinic acid
CID 88562073
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexoxypropoxy)phosphinic acid
CID 144858397
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(2-octadecoxyethoxy)phosphinic acid
CID 74332149
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-butoxyphosphinic acid;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexadecoxypropoxy)phosphinic acid
CID 165066292
[[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]amino]methylphosphonic acid
CID 11565998
[(2R)-1-(4-amino-2-oxo-5-phenylpyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
CID 23629625

Frequently Asked Questions

What is the IUPAC name of [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;phosphoric acid?
The IUPAC name of [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;phosphoric acid (CID 174487238) is [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;phosphoric acid.
What is the SMILES notation for [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;phosphoric acid?
The canonical SMILES for [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;phosphoric acid is Nc1ccn(CC(CO)OCP(=O)(O)O)c(=O)n1.O=P(O)(O)O.
What is the InChIKey of [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;phosphoric acid?
The InChIKey is XLLRDPOTZPZUNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14N3O6P.H3O4P/c9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16;1-5(2,3)4/h1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16);(H3,1,2,3,4).
What are the key properties of [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;phosphoric acid?
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;phosphoric acid has a molecular weight of 377.18 g/mol, XLogP of -2.59, 6 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;phosphoric acid is sourced from PubChem (CID 174487238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).