(3S)-3-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-6-chloro-3H-2-benzofuran-1-one

C19H17ClN4O4 — CID 139488568

IUPAC(3S)-3-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-6-chloro-3H-2-benzofuran-1-one
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H]([C@@H]2OC(=O)c3cc(Cl)ccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H17ClN4O4/c20-8-1-2-9-11(5-8)19(27)28-16(9)12-6-13(15(26)14(12)25)24-4-3-10-17(21)22-7-23-18(10)24/h1-5,7,12-16,25-26H,6H2,(H2,21,22,23)/t12-,13+,14+,15-,16+/m0/s1
InChIKeyAYZHNCVUEKECDO-CQJMVSDSSA-N
MW400.82 g/mol
LogP1.86
Rot. Bonds2

About (3S)-3-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-6-chloro-3H-2-benzofuran-1-one

(3S)-3-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-6-chloro-3H-2-benzofuran-1-one (PubChem CID 139488568) has the molecular formula C19H17ClN4O4 and a molecular weight of 400.82 g/mol. Its IUPAC name is (3S)-3-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-6-chloro-3H-2-benzofuran-1-one.

Molecular Properties

Compound Name(3S)-3-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-6-chloro-3H-2-benzofuran-1-one
PubChem CID139488568
Molecular FormulaC19H17ClN4O4
Molecular Weight400.82 g/mol
Exact Mass400.09
IUPAC Name(3S)-3-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-6-chloro-3H-2-benzofuran-1-one
SMILESNc1ncnc2c1ccn2[C@@H]1C[C@H]([C@@H]2OC(=O)c3cc(Cl)ccc32)[C@@H](O)[C@H]1O
InChIInChI=1S/C19H17ClN4O4/c20-8-1-2-9-11(5-8)19(27)28-16(9)12-6-13(15(26)14(12)25)24-4-3-10-17(21)22-7-23-18(10)24/h1-5,7,12-16,25-26H,6H2,(H2,21,22,23)/t12-,13+,14+,15-,16+/m0/s1
InChIKeyAYZHNCVUEKECDO-CQJMVSDSSA-N
XLogP1.86
TPSA123.49 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.82
LogP ≤ 51.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (3S)-3-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-6-chloro-3H-2-benzofuran-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-6-chloro-3H-2-benzofuran-1-one?
The IUPAC name of (3S)-3-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-6-chloro-3H-2-benzofuran-1-one (CID 139488568) is (3S)-3-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-6-chloro-3H-2-benzofuran-1-one.
What is the SMILES notation for (3S)-3-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-6-chloro-3H-2-benzofuran-1-one?
The canonical SMILES for (3S)-3-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-6-chloro-3H-2-benzofuran-1-one is Nc1ncnc2c1ccn2[C@@H]1C[C@H]([C@@H]2OC(=O)c3cc(Cl)ccc32)[C@@H](O)[C@H]1O.
What is the InChIKey of (3S)-3-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-6-chloro-3H-2-benzofuran-1-one?
The InChIKey is AYZHNCVUEKECDO-CQJMVSDSSA-N. The full InChI is InChI=1S/C19H17ClN4O4/c20-8-1-2-9-11(5-8)19(27)28-16(9)12-6-13(15(26)14(12)25)24-4-3-10-17(21)22-7-23-18(10)24/h1-5,7,12-16,25-26H,6H2,(H2,21,22,23)/t12-,13+,14+,15-,16+/m0/s1.
What are the key properties of (3S)-3-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-6-chloro-3H-2-benzofuran-1-one?
(3S)-3-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-6-chloro-3H-2-benzofuran-1-one has a molecular weight of 400.82 g/mol, XLogP of 1.86, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S,2R,3S,4R)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,3-dihydroxycyclopentyl]-6-chloro-3H-2-benzofuran-1-one is sourced from PubChem (CID 139488568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).