[(2S)-1-(6-amino-6,7-dihydropurin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid

C9H16N5O5P — CID 44591299

IUPAC[(2S)-1-(6-amino-6,7-dihydropurin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
SMILESNC1c2[nH]cnc2N=CN1C[C@@H](CO)OCP(=O)(O)O
InChIInChI=1S/C9H16N5O5P/c10-8-7-9(12-3-11-7)13-4-14(8)1-6(2-15)19-5-20(16,17)18/h3-4,6,8,15H,1-2,5,10H2,(H,11,12)(H2,16,17,18)/t6-,8?/m0/s1
InChIKeyRTCNQXGRWPQXGC-UUEFVBAFSA-N
MW305.23 g/mol
LogP-1.14
Rot. Bonds6

About [(2S)-1-(6-amino-6,7-dihydropurin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid

[(2S)-1-(6-amino-6,7-dihydropurin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid (PubChem CID 44591299) has the molecular formula C9H16N5O5P and a molecular weight of 305.23 g/mol. Its IUPAC name is [(2S)-1-(6-amino-6,7-dihydropurin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid.

Molecular Properties

Compound Name[(2S)-1-(6-amino-6,7-dihydropurin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
PubChem CID44591299
Molecular FormulaC9H16N5O5P
Molecular Weight305.23 g/mol
Exact Mass305.09
IUPAC Name[(2S)-1-(6-amino-6,7-dihydropurin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid
SMILESNC1c2[nH]cnc2N=CN1C[C@@H](CO)OCP(=O)(O)O
InChIInChI=1S/C9H16N5O5P/c10-8-7-9(12-3-11-7)13-4-14(8)1-6(2-15)19-5-20(16,17)18/h3-4,6,8,15H,1-2,5,10H2,(H,11,12)(H2,16,17,18)/t6-,8?/m0/s1
InChIKeyRTCNQXGRWPQXGC-UUEFVBAFSA-N
XLogP-1.14
TPSA157.29 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.23
LogP ≤ 5-1.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-(6-amino-6,7-dihydropurin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
The IUPAC name of [(2S)-1-(6-amino-6,7-dihydropurin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid (CID 44591299) is [(2S)-1-(6-amino-6,7-dihydropurin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid.
What is the SMILES notation for [(2S)-1-(6-amino-6,7-dihydropurin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
The canonical SMILES for [(2S)-1-(6-amino-6,7-dihydropurin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid is NC1c2[nH]cnc2N=CN1C[C@@H](CO)OCP(=O)(O)O.
What is the InChIKey of [(2S)-1-(6-amino-6,7-dihydropurin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
The InChIKey is RTCNQXGRWPQXGC-UUEFVBAFSA-N. The full InChI is InChI=1S/C9H16N5O5P/c10-8-7-9(12-3-11-7)13-4-14(8)1-6(2-15)19-5-20(16,17)18/h3-4,6,8,15H,1-2,5,10H2,(H,11,12)(H2,16,17,18)/t6-,8?/m0/s1.
What are the key properties of [(2S)-1-(6-amino-6,7-dihydropurin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid?
[(2S)-1-(6-amino-6,7-dihydropurin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid has a molecular weight of 305.23 g/mol, XLogP of -1.14, 6 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-(6-amino-6,7-dihydropurin-1-yl)-3-hydroxypropan-2-yl]oxymethylphosphonic acid is sourced from PubChem (CID 44591299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).