(2R,3R,4S,5R)-2-[5-chloro-4-(2-methoxyethoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C14H18ClN3O6 — CID 162669958

IUPAC(2R,3R,4S,5R)-2-[5-chloro-4-(2-methoxyethoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOCCOc1ncnc2c1c(Cl)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H18ClN3O6/c1-22-2-3-23-13-9-7(15)4-18(12(9)16-6-17-13)14-11(21)10(20)8(5-19)24-14/h4,6,8,10-11,14,19-21H,2-3,5H2,1H3/t8-,10-,11-,14-/m1/s1
InChIKeyYOJCIAGQACVPEW-IDTAVKCVSA-N
MW359.77 g/mol
LogP-0.28
Rot. Bonds6

About (2R,3R,4S,5R)-2-[5-chloro-4-(2-methoxyethoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3R,4S,5R)-2-[5-chloro-4-(2-methoxyethoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 162669958) has the molecular formula C14H18ClN3O6 and a molecular weight of 359.77 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[5-chloro-4-(2-methoxyethoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[5-chloro-4-(2-methoxyethoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID162669958
Molecular FormulaC14H18ClN3O6
Molecular Weight359.77 g/mol
Exact Mass359.09
IUPAC Name(2R,3R,4S,5R)-2-[5-chloro-4-(2-methoxyethoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOCCOc1ncnc2c1c(Cl)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H18ClN3O6/c1-22-2-3-23-13-9-7(15)4-18(12(9)16-6-17-13)14-11(21)10(20)8(5-19)24-14/h4,6,8,10-11,14,19-21H,2-3,5H2,1H3/t8-,10-,11-,14-/m1/s1
InChIKeyYOJCIAGQACVPEW-IDTAVKCVSA-N
XLogP-0.28
TPSA119.09 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.77
LogP ≤ 5-0.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2R,3R,4S,5R)-2-[5-chloro-4-(2-methoxyethoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Related Compounds

(2R,5R,6S)-2-(4-chloro-5-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 89335816
(3R,4S)-2-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 89227848
4-chloro-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile
CID 21140106
2-[4-amino-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 90960468
2-(hydroxymethyl)-5-(6-propan-2-yloxypurin-9-yl)oxolane-3,4-diol
CID 21149135
(2R,3R,4R,5R)-2-(6-chloropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 12810918
2-(hydroxymethyl)-5-[6-(3-methoxypropylamino)purin-9-yl]oxolane-3,4-diol
CID 23276410
(2R,3S,5R)-2-[4-amino-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 123180664
4-amino-8-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 156597119
(2S,3S,4R,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 93481352
(2R,3R,4S,5R)-2-[4-amino-5-(4-chloro-2-pyridinyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 155529143
N',4-diamino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carboximidamide
CID 175677675

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[5-chloro-4-(2-methoxyethoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[5-chloro-4-(2-methoxyethoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 162669958) is (2R,3R,4S,5R)-2-[5-chloro-4-(2-methoxyethoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[5-chloro-4-(2-methoxyethoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[5-chloro-4-(2-methoxyethoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is COCCOc1ncnc2c1c(Cl)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[5-chloro-4-(2-methoxyethoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is YOJCIAGQACVPEW-IDTAVKCVSA-N. The full InChI is InChI=1S/C14H18ClN3O6/c1-22-2-3-23-13-9-7(15)4-18(12(9)16-6-17-13)14-11(21)10(20)8(5-19)24-14/h4,6,8,10-11,14,19-21H,2-3,5H2,1H3/t8-,10-,11-,14-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[5-chloro-4-(2-methoxyethoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3R,4S,5R)-2-[5-chloro-4-(2-methoxyethoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 359.77 g/mol, XLogP of -0.28, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[5-chloro-4-(2-methoxyethoxy)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 162669958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).