(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(4-methylphenyl)diazenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

C17H21ClN6O3 — CID 46178312

IUPAC(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(4-methylphenyl)diazenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1ccc(/N=N/c2c(Cl)nc(N)nc2N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C17H21ClN6O3/c1-8-2-4-10(5-3-8)23-24-12-15(18)21-17(19)22-16(12)20-11-6-9(7-25)13(26)14(11)27/h2-5,9,11,13-14,25-27H,6-7H2,1H3,(H3,19,20,21,22)/b24-23+/t9-,11-,13-,14+/m1/s1
InChIKeyOGPOISRWZQKGOU-RJNZRPNOSA-N
MW392.85 g/mol
LogP1.95
Rot. Bonds5

About (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(4-methylphenyl)diazenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol

(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(4-methylphenyl)diazenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 46178312) has the molecular formula C17H21ClN6O3 and a molecular weight of 392.85 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(4-methylphenyl)diazenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(4-methylphenyl)diazenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID46178312
Molecular FormulaC17H21ClN6O3
Molecular Weight392.85 g/mol
Exact Mass392.14
IUPAC Name(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(4-methylphenyl)diazenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1ccc(/N=N/c2c(Cl)nc(N)nc2N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)cc1
InChIInChI=1S/C17H21ClN6O3/c1-8-2-4-10(5-3-8)23-24-12-15(18)21-17(19)22-16(12)20-11-6-9(7-25)13(26)14(11)27/h2-5,9,11,13-14,25-27H,6-7H2,1H3,(H3,19,20,21,22)/b24-23+/t9-,11-,13-,14+/m1/s1
InChIKeyOGPOISRWZQKGOU-RJNZRPNOSA-N
XLogP1.95
TPSA149.24 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.85
LogP ≤ 51.95
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(4-methylphenyl)diazenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(4-methylphenyl)diazenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(4-methylphenyl)diazenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 46178312) is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(4-methylphenyl)diazenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.
What is the SMILES notation for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(4-methylphenyl)diazenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(4-methylphenyl)diazenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1ccc(/N=N/c2c(Cl)nc(N)nc2N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)cc1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(4-methylphenyl)diazenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is OGPOISRWZQKGOU-RJNZRPNOSA-N. The full InChI is InChI=1S/C17H21ClN6O3/c1-8-2-4-10(5-3-8)23-24-12-15(18)21-17(19)22-16(12)20-11-6-9(7-25)13(26)14(11)27/h2-5,9,11,13-14,25-27H,6-7H2,1H3,(H3,19,20,21,22)/b24-23+/t9-,11-,13-,14+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(4-methylphenyl)diazenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(4-methylphenyl)diazenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 392.85 g/mol, XLogP of 1.95, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(4-methylphenyl)diazenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 46178312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).