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

C18H31N4O6P — CID 174796348

IUPACadamantan-1-amine;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
SMILESNC12CC3CC(CC(C3)C1)C2.Nc1ccn(CC(CO)OCP(=O)(O)O)c(=O)n1
InChIInChI=1S/C10H17N.C8H14N3O6P/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h7-9H,1-6,11H2;1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)
InChIKeyDFRRDXWCMDEHQN-UHFFFAOYSA-N
MW430.44 g/mol
LogP0.25
Rot. Bonds6

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

adamantan-1-amine;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid (PubChem CID 174796348) has the molecular formula C18H31N4O6P and a molecular weight of 430.44 g/mol. Its IUPAC name is adamantan-1-amine;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Nameadamantan-1-amine;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
PubChem CID174796348
Molecular FormulaC18H31N4O6P
Molecular Weight430.44 g/mol
Exact Mass430.20
IUPAC Nameadamantan-1-amine;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
SMILESNC12CC3CC(CC(C3)C1)C2.Nc1ccn(CC(CO)OCP(=O)(O)O)c(=O)n1
InChIInChI=1S/C10H17N.C8H14N3O6P/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h7-9H,1-6,11H2;1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16)
InChIKeyDFRRDXWCMDEHQN-UHFFFAOYSA-N
XLogP0.25
TPSA173.92 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.44
LogP ≤ 50.25
H-Bond Donors ≤ 55
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
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid;phosphoric acid
CID 174487238
[(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
[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethyl-(3-hexoxypropoxy)phosphinic acid
CID 144858397
[(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-(2-octadecoxyethoxy)phosphinic acid
CID 74332149
[[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
4-amino-1-[3-hydroxy-2-[(oxo-λ5-phosphanylidyne)methoxy]propyl]pyrimidin-2-one
CID 141054524

Frequently Asked Questions

What is the IUPAC name of adamantan-1-amine;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
The IUPAC name of adamantan-1-amine;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid (CID 174796348) is adamantan-1-amine;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for adamantan-1-amine;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for adamantan-1-amine;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid is NC12CC3CC(CC(C3)C1)C2.Nc1ccn(CC(CO)OCP(=O)(O)O)c(=O)n1.
What is the InChIKey of adamantan-1-amine;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
The InChIKey is DFRRDXWCMDEHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N.C8H14N3O6P/c11-10-4-7-1-8(5-10)3-9(2-7)6-10;9-7-1-2-11(8(13)10-7)3-6(4-12)17-5-18(14,15)16/h7-9H,1-6,11H2;1-2,6,12H,3-5H2,(H2,9,10,13)(H2,14,15,16).
What are the key properties of adamantan-1-amine;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
adamantan-1-amine;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid has a molecular weight of 430.44 g/mol, XLogP of 0.25, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for adamantan-1-amine;[1-(4-amino-2-oxopyrimidin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 174796348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).