(2S,3R,4S)-3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-4-(2-hydroxypropan-2-yloxy)hexan-2-ol

C17H28N4O4 — CID 71230216

IUPAC(2S,3R,4S)-3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-4-(2-hydroxypropan-2-yloxy)hexan-2-ol
SMILESCC[C@H](OC(C)(C)O)[C@H](OC(C)n1ccc2c(N)ncnc21)[C@H](C)O
InChIInChI=1S/C17H28N4O4/c1-6-13(25-17(4,5)23)14(10(2)22)24-11(3)21-8-7-12-15(18)19-9-20-16(12)21/h7-11,13-14,22-23H,6H2,1-5H3,(H2,18,19,20)/t10-,11?,13-,14+/m0/s1
InChIKeyKLYDMMADJYLBEO-CRMUJIHISA-N
MW352.44 g/mol
LogP1.82
Rot. Bonds8

About (2S,3R,4S)-3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-4-(2-hydroxypropan-2-yloxy)hexan-2-ol

(2S,3R,4S)-3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-4-(2-hydroxypropan-2-yloxy)hexan-2-ol (PubChem CID 71230216) has the molecular formula C17H28N4O4 and a molecular weight of 352.44 g/mol. Its IUPAC name is (2S,3R,4S)-3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-4-(2-hydroxypropan-2-yloxy)hexan-2-ol.

Molecular Properties

Compound Name(2S,3R,4S)-3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-4-(2-hydroxypropan-2-yloxy)hexan-2-ol
PubChem CID71230216
Molecular FormulaC17H28N4O4
Molecular Weight352.44 g/mol
Exact Mass352.21
IUPAC Name(2S,3R,4S)-3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-4-(2-hydroxypropan-2-yloxy)hexan-2-ol
SMILESCC[C@H](OC(C)(C)O)[C@H](OC(C)n1ccc2c(N)ncnc21)[C@H](C)O
InChIInChI=1S/C17H28N4O4/c1-6-13(25-17(4,5)23)14(10(2)22)24-11(3)21-8-7-12-15(18)19-9-20-16(12)21/h7-11,13-14,22-23H,6H2,1-5H3,(H2,18,19,20)/t10-,11?,13-,14+/m0/s1
InChIKeyKLYDMMADJYLBEO-CRMUJIHISA-N
XLogP1.82
TPSA115.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.44
LogP ≤ 51.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (2S,3R,4S)-3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-4-(2-hydroxypropan-2-yloxy)hexan-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S)-3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-4-(2-hydroxypropan-2-yloxy)hexan-2-ol?
The IUPAC name of (2S,3R,4S)-3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-4-(2-hydroxypropan-2-yloxy)hexan-2-ol (CID 71230216) is (2S,3R,4S)-3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-4-(2-hydroxypropan-2-yloxy)hexan-2-ol.
What is the SMILES notation for (2S,3R,4S)-3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-4-(2-hydroxypropan-2-yloxy)hexan-2-ol?
The canonical SMILES for (2S,3R,4S)-3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-4-(2-hydroxypropan-2-yloxy)hexan-2-ol is CC[C@H](OC(C)(C)O)[C@H](OC(C)n1ccc2c(N)ncnc21)[C@H](C)O.
What is the InChIKey of (2S,3R,4S)-3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-4-(2-hydroxypropan-2-yloxy)hexan-2-ol?
The InChIKey is KLYDMMADJYLBEO-CRMUJIHISA-N. The full InChI is InChI=1S/C17H28N4O4/c1-6-13(25-17(4,5)23)14(10(2)22)24-11(3)21-8-7-12-15(18)19-9-20-16(12)21/h7-11,13-14,22-23H,6H2,1-5H3,(H2,18,19,20)/t10-,11?,13-,14+/m0/s1.
What are the key properties of (2S,3R,4S)-3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-4-(2-hydroxypropan-2-yloxy)hexan-2-ol?
(2S,3R,4S)-3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-4-(2-hydroxypropan-2-yloxy)hexan-2-ol has a molecular weight of 352.44 g/mol, XLogP of 1.82, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S)-3-[1-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)ethoxy]-4-(2-hydroxypropan-2-yloxy)hexan-2-ol is sourced from PubChem (CID 71230216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).