(4R,5R)-4-chloro-5-[5-ethenyl-4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol

C16H21ClN4O4 — CID 58732372

IUPAC(4R,5R)-4-chloro-5-[5-ethenyl-4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC=Cc1cn([C@@H]2OC(CO)C(O)[C@@]2(C)Cl)c2ncnc(NOCC)c12
InChIInChI=1S/C16H21ClN4O4/c1-4-9-6-21(15-16(3,17)12(23)10(7-22)25-15)14-11(9)13(18-8-19-14)20-24-5-2/h4,6,8,10,12,15,22-23H,1,5,7H2,2-3H3,(H,18,19,20)/t10?,12?,15-,16-/m1/s1
InChIKeyDNFWGYRWTJJURQ-UGGLIUNPSA-N
MW368.82 g/mol
LogP1.69
Rot. Bonds6

About (4R,5R)-4-chloro-5-[5-ethenyl-4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol

(4R,5R)-4-chloro-5-[5-ethenyl-4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol (PubChem CID 58732372) has the molecular formula C16H21ClN4O4 and a molecular weight of 368.82 g/mol. Its IUPAC name is (4R,5R)-4-chloro-5-[5-ethenyl-4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(4R,5R)-4-chloro-5-[5-ethenyl-4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol
PubChem CID58732372
Molecular FormulaC16H21ClN4O4
Molecular Weight368.82 g/mol
Exact Mass368.13
IUPAC Name(4R,5R)-4-chloro-5-[5-ethenyl-4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC=Cc1cn([C@@H]2OC(CO)C(O)[C@@]2(C)Cl)c2ncnc(NOCC)c12
InChIInChI=1S/C16H21ClN4O4/c1-4-9-6-21(15-16(3,17)12(23)10(7-22)25-15)14-11(9)13(18-8-19-14)20-24-5-2/h4,6,8,10,12,15,22-23H,1,5,7H2,2-3H3,(H,18,19,20)/t10?,12?,15-,16-/m1/s1
InChIKeyDNFWGYRWTJJURQ-UGGLIUNPSA-N
XLogP1.69
TPSA101.66 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.82
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4R,5R)-4-chloro-5-[4-(ethoxyamino)-5-[(E)-hydrazinylidenemethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58732381
(2R,3R,4R,5R)-4-chloro-5-[4-(hydroxyamino)-5-[(E)-hydroxyiminomethyl]pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 11952596
N-[7-[(2R,3R,4R,5R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-formylpyrrolo[2,3-d]pyrimidin-4-yl]acetamide
CID 11952599
N-[5-ethenyl-7-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-yl]acetamide
CID 11953169
7-[(3R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(methoxyamino)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
CID 58681673
(4R,5R)-5-[4-(ethoxyamino)-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58732421
ethane;5-[4-(ethoxyamino)-5-ethynylpyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methoxy-4-methyloxolan-3-ol
CID 143320779
(4R,5R)-5-[4-(ethoxyamino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 89263070
[4-amino-7-[(2R,3R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]boronic acid
CID 58732373
7-[3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidine-5-carbaldehyde
CID 21040852
N-[7-[(2R,3R)-3-chloro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]-5-(2-trimethylsilylethynyl)pyrrolo[2,3-d]pyrimidin-4-yl]acetamide
CID 58732340
2-[5-ethenyl-4-(hydroxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)-3-methyloxolan-3-ol
CID 89244680

Frequently Asked Questions

What is the IUPAC name of (4R,5R)-4-chloro-5-[5-ethenyl-4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The IUPAC name of (4R,5R)-4-chloro-5-[5-ethenyl-4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol (CID 58732372) is (4R,5R)-4-chloro-5-[5-ethenyl-4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol.
What is the SMILES notation for (4R,5R)-4-chloro-5-[5-ethenyl-4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The canonical SMILES for (4R,5R)-4-chloro-5-[5-ethenyl-4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol is C=Cc1cn([C@@H]2OC(CO)C(O)[C@@]2(C)Cl)c2ncnc(NOCC)c12.
What is the InChIKey of (4R,5R)-4-chloro-5-[5-ethenyl-4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The InChIKey is DNFWGYRWTJJURQ-UGGLIUNPSA-N. The full InChI is InChI=1S/C16H21ClN4O4/c1-4-9-6-21(15-16(3,17)12(23)10(7-22)25-15)14-11(9)13(18-8-19-14)20-24-5-2/h4,6,8,10,12,15,22-23H,1,5,7H2,2-3H3,(H,18,19,20)/t10?,12?,15-,16-/m1/s1.
What are the key properties of (4R,5R)-4-chloro-5-[5-ethenyl-4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol?
(4R,5R)-4-chloro-5-[5-ethenyl-4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol has a molecular weight of 368.82 g/mol, XLogP of 1.69, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R)-4-chloro-5-[5-ethenyl-4-(ethoxyamino)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)-4-methyloxolan-3-ol is sourced from PubChem (CID 58732372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).