[[(Z)-2-[(1R,3R)-3-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-1,2,3-trihydroxy-2-methylpropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid

C21H34ClN5O9P2 — CID 155444451

IUPAC[[(Z)-2-[(1R,3R)-3-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-1,2,3-trihydroxy-2-methylpropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid
SMILESCC/C=C(/COP(=O)(O)CP(=O)(O)O)[C@@H](O)C(C)(O)[C@@H](O)n1cnc2c(N(C)C3CCCC3)nc(Cl)nc21
InChIInChI=1S/C21H34ClN5O9P2/c1-4-7-13(10-36-38(34,35)12-37(31,32)33)16(28)21(2,30)19(29)27-11-23-15-17(24-20(22)25-18(15)27)26(3)14-8-5-6-9-14/h7,11,14,16,19,28-30H,4-6,8-10,12H2,1-3H3,(H,34,35)(H2,31,32,33)/b13-7-/t16-,19-,21?/m1/s1
InChIKeyMGDZGUSBYJYWOY-ANPAOEKGSA-N
MW597.93 g/mol
LogP2.13
Rot. Bonds12

About [[(Z)-2-[(1R,3R)-3-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-1,2,3-trihydroxy-2-methylpropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid

[[(Z)-2-[(1R,3R)-3-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-1,2,3-trihydroxy-2-methylpropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 155444451) has the molecular formula C21H34ClN5O9P2 and a molecular weight of 597.93 g/mol. Its IUPAC name is [[(Z)-2-[(1R,3R)-3-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-1,2,3-trihydroxy-2-methylpropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(Z)-2-[(1R,3R)-3-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-1,2,3-trihydroxy-2-methylpropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid
PubChem CID155444451
Molecular FormulaC21H34ClN5O9P2
Molecular Weight597.93 g/mol
Exact Mass597.15
IUPAC Name[[(Z)-2-[(1R,3R)-3-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-1,2,3-trihydroxy-2-methylpropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid
SMILESCC/C=C(/COP(=O)(O)CP(=O)(O)O)[C@@H](O)C(C)(O)[C@@H](O)n1cnc2c(N(C)C3CCCC3)nc(Cl)nc21
InChIInChI=1S/C21H34ClN5O9P2/c1-4-7-13(10-36-38(34,35)12-37(31,32)33)16(28)21(2,30)19(29)27-11-23-15-17(24-20(22)25-18(15)27)26(3)14-8-5-6-9-14/h7,11,14,16,19,28-30H,4-6,8-10,12H2,1-3H3,(H,34,35)(H2,31,32,33)/b13-7-/t16-,19-,21?/m1/s1
InChIKeyMGDZGUSBYJYWOY-ANPAOEKGSA-N
XLogP2.13
TPSA211.59 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500597.93
LogP ≤ 52.13
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(Z)-2-[(1R,3R)-3-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-1,2,3-trihydroxy-2-methylpropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(Z)-2-[(1R,3R)-3-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-1,2,3-trihydroxy-2-methylpropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid (CID 155444451) is [[(Z)-2-[(1R,3R)-3-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-1,2,3-trihydroxy-2-methylpropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(Z)-2-[(1R,3R)-3-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-1,2,3-trihydroxy-2-methylpropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(Z)-2-[(1R,3R)-3-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-1,2,3-trihydroxy-2-methylpropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid is CC/C=C(/COP(=O)(O)CP(=O)(O)O)[C@@H](O)C(C)(O)[C@@H](O)n1cnc2c(N(C)C3CCCC3)nc(Cl)nc21.
What is the InChIKey of [[(Z)-2-[(1R,3R)-3-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-1,2,3-trihydroxy-2-methylpropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is MGDZGUSBYJYWOY-ANPAOEKGSA-N. The full InChI is InChI=1S/C21H34ClN5O9P2/c1-4-7-13(10-36-38(34,35)12-37(31,32)33)16(28)21(2,30)19(29)27-11-23-15-17(24-20(22)25-18(15)27)26(3)14-8-5-6-9-14/h7,11,14,16,19,28-30H,4-6,8-10,12H2,1-3H3,(H,34,35)(H2,31,32,33)/b13-7-/t16-,19-,21?/m1/s1.
What are the key properties of [[(Z)-2-[(1R,3R)-3-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-1,2,3-trihydroxy-2-methylpropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid?
[[(Z)-2-[(1R,3R)-3-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-1,2,3-trihydroxy-2-methylpropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 597.93 g/mol, XLogP of 2.13, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(Z)-2-[(1R,3R)-3-[2-chloro-6-[cyclopentyl(methyl)amino]purin-9-yl]-1,2,3-trihydroxy-2-methylpropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 155444451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).