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

C17H20ClN5O3 — CID 46175489

IUPAC(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(E)-2-pyridin-3-ylethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESNc1nc(Cl)c(/C=C/c2cccnc2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C17H20ClN5O3/c18-15-11(4-3-9-2-1-5-20-7-9)16(23-17(19)22-15)21-12-6-10(8-24)13(25)14(12)26/h1-5,7,10,12-14,24-26H,6,8H2,(H3,19,21,22,23)/b4-3+/t10-,12-,13-,14+/m1/s1
InChIKeyUXTNRWBXUJMHJT-VRIFSMQTSA-N
MW377.83 g/mol
LogP0.79
Rot. Bonds5

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

(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(E)-2-pyridin-3-ylethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 46175489) has the molecular formula C17H20ClN5O3 and a molecular weight of 377.83 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(E)-2-pyridin-3-ylethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(E)-2-pyridin-3-ylethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID46175489
Molecular FormulaC17H20ClN5O3
Molecular Weight377.83 g/mol
Exact Mass377.13
IUPAC Name(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(E)-2-pyridin-3-ylethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESNc1nc(Cl)c(/C=C/c2cccnc2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1
InChIInChI=1S/C17H20ClN5O3/c18-15-11(4-3-9-2-1-5-20-7-9)16(23-17(19)22-15)21-12-6-10(8-24)13(25)14(12)26/h1-5,7,10,12-14,24-26H,6,8H2,(H3,19,21,22,23)/b4-3+/t10-,12-,13-,14+/m1/s1
InChIKeyUXTNRWBXUJMHJT-VRIFSMQTSA-N
XLogP0.79
TPSA137.41 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 50.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(E)-2-pyridin-3-ylethenyl]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-[(E)-2-pyridin-3-ylethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(E)-2-pyridin-3-ylethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 46175489) is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(E)-2-pyridin-3-ylethenyl]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-[(E)-2-pyridin-3-ylethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(E)-2-pyridin-3-ylethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Nc1nc(Cl)c(/C=C/c2cccnc2)c(N[C@@H]2C[C@H](CO)[C@@H](O)[C@H]2O)n1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(E)-2-pyridin-3-ylethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is UXTNRWBXUJMHJT-VRIFSMQTSA-N. The full InChI is InChI=1S/C17H20ClN5O3/c18-15-11(4-3-9-2-1-5-20-7-9)16(23-17(19)22-15)21-12-6-10(8-24)13(25)14(12)26/h1-5,7,10,12-14,24-26H,6,8H2,(H3,19,21,22,23)/b4-3+/t10-,12-,13-,14+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(E)-2-pyridin-3-ylethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(E)-2-pyridin-3-ylethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 377.83 g/mol, XLogP of 0.79, 5 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-[(E)-2-pyridin-3-ylethenyl]pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 46175489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).