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

C18H20ClN5O4 — CID 58570433

IUPAC(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(5-methylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1cc2cc(-c3c(Cl)nc(N)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2cn1
InChIInChI=1S/C18H20ClN5O4/c1-7-2-8-4-11(28-12(8)5-21-7)13-16(19)23-18(20)24-17(13)22-10-3-9(6-25)14(26)15(10)27/h2,4-5,9-10,14-15,25-27H,3,6H2,1H3,(H3,20,22,23,24)/t9-,10-,14-,15+/m1/s1
InChIKeyYUVOJLFKTOMUBV-IDMWTJEOSA-N
MW405.84 g/mol
LogP1.34
Rot. Bonds4

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

(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(5-methylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (PubChem CID 58570433) has the molecular formula C18H20ClN5O4 and a molecular weight of 405.84 g/mol. Its IUPAC name is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(5-methylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol.

Molecular Properties

Compound Name(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(5-methylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
PubChem CID58570433
Molecular FormulaC18H20ClN5O4
Molecular Weight405.84 g/mol
Exact Mass405.12
IUPAC Name(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(5-methylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol
SMILESCc1cc2cc(-c3c(Cl)nc(N)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2cn1
InChIInChI=1S/C18H20ClN5O4/c1-7-2-8-4-11(28-12(8)5-21-7)13-16(19)23-18(20)24-17(13)22-10-3-9(6-25)14(26)15(10)27/h2,4-5,9-10,14-15,25-27H,3,6H2,1H3,(H3,20,22,23,24)/t9-,10-,14-,15+/m1/s1
InChIKeyYUVOJLFKTOMUBV-IDMWTJEOSA-N
XLogP1.34
TPSA150.55 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.84
LogP ≤ 51.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(5-methylfuro[2,3-c]pyridin-2-yl)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-(5-methylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The IUPAC name of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(5-methylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol (CID 58570433) is (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(5-methylfuro[2,3-c]pyridin-2-yl)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-(5-methylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The canonical SMILES for (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(5-methylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is Cc1cc2cc(-c3c(Cl)nc(N)nc3N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)oc2cn1.
What is the InChIKey of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(5-methylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
The InChIKey is YUVOJLFKTOMUBV-IDMWTJEOSA-N. The full InChI is InChI=1S/C18H20ClN5O4/c1-7-2-8-4-11(28-12(8)5-21-7)13-16(19)23-18(20)24-17(13)22-10-3-9(6-25)14(26)15(10)27/h2,4-5,9-10,14-15,25-27H,3,6H2,1H3,(H3,20,22,23,24)/t9-,10-,14-,15+/m1/s1.
What are the key properties of (1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(5-methylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol?
(1R,2S,3R,5R)-3-[[2-amino-6-chloro-5-(5-methylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol has a molecular weight of 405.84 g/mol, XLogP of 1.34, 4 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-(5-methylfuro[2,3-c]pyridin-2-yl)pyrimidin-4-yl]amino]-5-(hydroxymethyl)cyclopentane-1,2-diol is sourced from PubChem (CID 58570433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).