[1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid

About [1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid

[1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid (PubChem CID 156529347) has the molecular formula C16H24ClN6O8P and a molecular weight of 494.83 g/mol. Its IUPAC name is [1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name	[1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid
PubChem CID	156529347
Molecular Formula	C16H24ClN6O8P
Molecular Weight	494.83 g/mol
Exact Mass	494.11
IUPAC Name	[1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid
SMILES	CC(C)CNC(=O)C(OC[C@H]1OC(n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChI	InChI=1S/C16H24ClN6O8P/c1-6(2)3-19-13(26)15(32(27,28)29)30-4-7-9(24)10(25)14(31-7)23-5-20-8-11(18)21-16(17)22-12(8)23/h5-7,9-10,14-15,24-25H,3-4H2,1-2H3,(H,19,26)(H2,18,21,22)(H2,27,28,29)/t7-,9-,10-,14?,15?/m1/s1
InChIKey	KQAXERRIPLWHAB-KUIPFOOCSA-N
XLogP	-1.03
TPSA	215.17 Å²
H-Bond Donors	6
H-Bond Acceptors	11
Rotatable Bonds	8
Heavy Atoms	32
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	494.83
LogP ≤ 5	-1.03
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of [1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid?

The IUPAC name of [1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid (CID 156529347) is [1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid.

What is the SMILES notation for [1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid?

The canonical SMILES for [1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid is CC(C)CNC(=O)C(OC[C@H]1OC(n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O.

What is the InChIKey of [1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid?

The InChIKey is KQAXERRIPLWHAB-KUIPFOOCSA-N. The full InChI is InChI=1S/C16H24ClN6O8P/c1-6(2)3-19-13(26)15(32(27,28)29)30-4-7-9(24)10(25)14(31-7)23-5-20-8-11(18)21-16(17)22-12(8)23/h5-7,9-10,14-15,24-25H,3-4H2,1-2H3,(H,19,26)(H2,18,21,22)(H2,27,28,29)/t7-,9-,10-,14?,15?/m1/s1.

What are the key properties of [1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid?

[1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid has a molecular weight of 494.83 g/mol, XLogP of -1.03, 8 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(2-methylpropylamino)-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 156529347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).