(1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one

C19H17ClN4O5 — CID 139488385

IUPAC(1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OC(=O)Cc3cc(Cl)ccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H17ClN4O5/c20-9-1-2-10-8(5-9)6-12(25)28-15(10)16-13(26)14(27)19(29-16)24-4-3-11-17(21)22-7-23-18(11)24/h1-5,7,13-16,19,26-27H,6H2,(H2,21,22,23)/t13-,14+,15+,16-,19+/m0/s1
InChIKeyDPQWBHQKJNUTNW-IPXJXJKCSA-N
MW416.82 g/mol
LogP1.13
Rot. Bonds2

About (1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one

(1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one (PubChem CID 139488385) has the molecular formula C19H17ClN4O5 and a molecular weight of 416.82 g/mol. Its IUPAC name is (1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one.

Molecular Properties

Compound Name(1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one
PubChem CID139488385
Molecular FormulaC19H17ClN4O5
Molecular Weight416.82 g/mol
Exact Mass416.09
IUPAC Name(1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OC(=O)Cc3cc(Cl)ccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H17ClN4O5/c20-9-1-2-10-8(5-9)6-12(25)28-15(10)16-13(26)14(27)19(29-16)24-4-3-11-17(21)22-7-23-18(11)24/h1-5,7,13-16,19,26-27H,6H2,(H2,21,22,23)/t13-,14+,15+,16-,19+/m0/s1
InChIKeyDPQWBHQKJNUTNW-IPXJXJKCSA-N
XLogP1.13
TPSA132.72 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.82
LogP ≤ 51.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one?
The IUPAC name of (1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one (CID 139488385) is (1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one.
What is the SMILES notation for (1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one?
The canonical SMILES for (1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one is Nc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OC(=O)Cc3cc(Cl)ccc32)[C@@H](O)[C@H]1O.
What is the InChIKey of (1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one?
The InChIKey is DPQWBHQKJNUTNW-IPXJXJKCSA-N. The full InChI is InChI=1S/C19H17ClN4O5/c20-9-1-2-10-8(5-9)6-12(25)28-15(10)16-13(26)14(27)19(29-16)24-4-3-11-17(21)22-7-23-18(11)24/h1-5,7,13-16,19,26-27H,6H2,(H2,21,22,23)/t13-,14+,15+,16-,19+/m0/s1.
What are the key properties of (1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one?
(1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one has a molecular weight of 416.82 g/mol, XLogP of 1.13, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-1-[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-6-chloro-1,4-dihydroisochromen-3-one is sourced from PubChem (CID 139488385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).