(2R,3S,4R,6R,7R)-7-(2-amino-4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol;2-amino-5-methyl-7-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

C28H39ClN8O11 — CID 157186743

IUPAC(2R,3S,4R,6R,7R)-7-(2-amino-4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol;2-amino-5-methyl-7-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C[C@H]2O)c2nc(N)[nH]c(=O)c12.Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C[C@H]2O)c2nc(N)nc(Cl)c12
InChIInChI=1S/C14H19ClN4O5.C14H20N4O6/c1-5-3-19(12-9(5)11(15)17-14(16)18-12)13-7(22)2-6(21)10(23)8(4-20)24-13;1-5-3-18(11-9(5)12(23)17-14(15)16-11)13-7(21)2-6(20)10(22)8(4-19)24-13/h3,6-8,10,13,20-23H,2,4H2,1H3,(H2,16,17,18);3,6-8,10,13,19-22H,2,4H2,1H3,(H3,15,16,17,23)/t2*6-,7-,8-,10+,13-/m11/s1
InChIKeyAPFCZXWJKRCNPZ-XMLREQDXSA-N
MW699.12 g/mol
LogP-2.68
Rot. Bonds4

About (2R,3S,4R,6R,7R)-7-(2-amino-4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol;2-amino-5-methyl-7-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one

(2R,3S,4R,6R,7R)-7-(2-amino-4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol;2-amino-5-methyl-7-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (PubChem CID 157186743) has the molecular formula C28H39ClN8O11 and a molecular weight of 699.12 g/mol. Its IUPAC name is (2R,3S,4R,6R,7R)-7-(2-amino-4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol;2-amino-5-methyl-7-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name(2R,3S,4R,6R,7R)-7-(2-amino-4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol;2-amino-5-methyl-7-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
PubChem CID157186743
Molecular FormulaC28H39ClN8O11
Molecular Weight699.12 g/mol
Exact Mass698.24
IUPAC Name(2R,3S,4R,6R,7R)-7-(2-amino-4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol;2-amino-5-methyl-7-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
SMILESCc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C[C@H]2O)c2nc(N)[nH]c(=O)c12.Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C[C@H]2O)c2nc(N)nc(Cl)c12
InChIInChI=1S/C14H19ClN4O5.C14H20N4O6/c1-5-3-19(12-9(5)11(15)17-14(16)18-12)13-7(22)2-6(21)10(23)8(4-20)24-13;1-5-3-18(11-9(5)12(23)17-14(15)16-11)13-7(21)2-6(20)10(22)8(4-19)24-13/h3,6-8,10,13,20-23H,2,4H2,1H3,(H2,16,17,18);3,6-8,10,13,19-22H,2,4H2,1H3,(H3,15,16,17,23)/t2*6-,7-,8-,10+,13-/m11/s1
InChIKeyAPFCZXWJKRCNPZ-XMLREQDXSA-N
XLogP-2.68
TPSA313.73 Ų
H-Bond Donors11
H-Bond Acceptors18
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500699.12
LogP ≤ 5-2.68
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 1018

Analyze (2R,3S,4R,6R,7R)-7-(2-amino-4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol;2-amino-5-methyl-7-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one with MolForge

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Related Compounds

2-amino-7-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-methyl-3H-pyrrolo[2,3-d]pyrimidin-4-one;[(2R,3R,5R)-5-(2-amino-5-methyl-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]peroxy-(hydroxymethyl)phosphinous acid
CID 161225191
2-amino-7-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 136928160
2-amino-5-[[[(1S,2R,3S)-2,3-dihydroxycyclopentyl]amino]methyl]-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 166174533
methyl 2-amino-7-[3-amino-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidine-5-carboxylate
CID 162937831
2-amino-5-[[[(1S,4S,5R)-4,5-dihydroxycyclopent-2-en-1-yl]amino]methyl]-7-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one
CID 136723207
(2R,3R,4S,5R)-2-(4-amino-2,5-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 145255654
(2R,5R,6S)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 89335816
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-selanyloxolan-2-yl]-1H-purin-6-one
CID 158379218
N-[3-[2-amino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-oxo-3H-pyrrolo[2,3-d]pyrimidin-5-yl]prop-2-ynyl]-2,2,2-trifluoroacetamide;ethane
CID 142198643
2-amino-9-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135616173
2-amino-9-[(3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135625251

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,6R,7R)-7-(2-amino-4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol;2-amino-5-methyl-7-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The IUPAC name of (2R,3S,4R,6R,7R)-7-(2-amino-4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol;2-amino-5-methyl-7-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one (CID 157186743) is (2R,3S,4R,6R,7R)-7-(2-amino-4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol;2-amino-5-methyl-7-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for (2R,3S,4R,6R,7R)-7-(2-amino-4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol;2-amino-5-methyl-7-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for (2R,3S,4R,6R,7R)-7-(2-amino-4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol;2-amino-5-methyl-7-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C[C@H]2O)c2nc(N)[nH]c(=O)c12.Cc1cn([C@@H]2O[C@H](CO)[C@@H](O)[C@H](O)C[C@H]2O)c2nc(N)nc(Cl)c12.
What is the InChIKey of (2R,3S,4R,6R,7R)-7-(2-amino-4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol;2-amino-5-methyl-7-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
The InChIKey is APFCZXWJKRCNPZ-XMLREQDXSA-N. The full InChI is InChI=1S/C14H19ClN4O5.C14H20N4O6/c1-5-3-19(12-9(5)11(15)17-14(16)18-12)13-7(22)2-6(21)10(23)8(4-20)24-13;1-5-3-18(11-9(5)12(23)17-14(15)16-11)13-7(21)2-6(20)10(22)8(4-19)24-13/h3,6-8,10,13,20-23H,2,4H2,1H3,(H2,16,17,18);3,6-8,10,13,19-22H,2,4H2,1H3,(H3,15,16,17,23)/t2*6-,7-,8-,10+,13-/m11/s1.
What are the key properties of (2R,3S,4R,6R,7R)-7-(2-amino-4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol;2-amino-5-methyl-7-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one?
(2R,3S,4R,6R,7R)-7-(2-amino-4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol;2-amino-5-methyl-7-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one has a molecular weight of 699.12 g/mol, XLogP of -2.68, 4 rotatable bonds, 11 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,6R,7R)-7-(2-amino-4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxepane-3,4,6-triol;2-amino-5-methyl-7-[(2R,3R,5R,6S,7R)-3,5,6-trihydroxy-7-(hydroxymethyl)oxepan-2-yl]-3H-pyrrolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 157186743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).