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

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

[(1R)-1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(ethylamino)-2-oxoethyl]phosphonic acid (PubChem CID 156529353) has the molecular formula C14H20ClN6O8P and a molecular weight of 466.78 g/mol. Its IUPAC name is [(1R)-1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(ethylamino)-2-oxoethyl]phosphonic acid.

Molecular Properties

Compound Name	[(1R)-1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(ethylamino)-2-oxoethyl]phosphonic acid
PubChem CID	156529353
Molecular Formula	C14H20ClN6O8P
Molecular Weight	466.78 g/mol
Exact Mass	466.08
IUPAC Name	[(1R)-1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(ethylamino)-2-oxoethyl]phosphonic acid
SMILES	CCNC(=O)[C@H](OC[C@H]1OC(n2cnc3c(N)nc(Cl)nc32)[C@H](O)[C@@H]1O)P(=O)(O)O
InChI	InChI=1S/C14H20ClN6O8P/c1-2-17-11(24)13(30(25,26)27)28-3-5-7(22)8(23)12(29-5)21-4-18-6-9(16)19-14(15)20-10(6)21/h4-5,7-8,12-13,22-23H,2-3H2,1H3,(H,17,24)(H2,16,19,20)(H2,25,26,27)/t5-,7-,8-,12?,13-/m1/s1
InChIKey	LQLYLNOMPLCAAX-FRCFNCTGSA-N
XLogP	-1.66
TPSA	215.17 Å²
H-Bond Donors	6
H-Bond Acceptors	11
Rotatable Bonds	7
Heavy Atoms	30
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	466.78
LogP ≤ 5	-1.66
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 [(1R)-1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(ethylamino)-2-oxoethyl]phosphonic acid?

The IUPAC name of [(1R)-1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(ethylamino)-2-oxoethyl]phosphonic acid (CID 156529353) is [(1R)-1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(ethylamino)-2-oxoethyl]phosphonic acid.

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

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

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

The InChIKey is LQLYLNOMPLCAAX-FRCFNCTGSA-N. The full InChI is InChI=1S/C14H20ClN6O8P/c1-2-17-11(24)13(30(25,26)27)28-3-5-7(22)8(23)12(29-5)21-4-18-6-9(16)19-14(15)20-10(6)21/h4-5,7-8,12-13,22-23H,2-3H2,1H3,(H,17,24)(H2,16,19,20)(H2,25,26,27)/t5-,7-,8-,12?,13-/m1/s1.

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

[(1R)-1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(ethylamino)-2-oxoethyl]phosphonic acid has a molecular weight of 466.78 g/mol, XLogP of -1.66, 7 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-[[(2R,3S,4R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]-2-(ethylamino)-2-oxoethyl]phosphonic acid is sourced from PubChem (CID 156529353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).