(1S,2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol

C14H18N4O3 — CID 162662115

IUPAC(1S,2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol
SMILESC=C1[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@H](O)[C@@]1(C)CO
InChIInChI=1S/C14H18N4O3/c1-7-9(10(20)11(21)14(7,2)5-19)18-4-3-8-12(15)16-6-17-13(8)18/h3-4,6,9-11,19-21H,1,5H2,2H3,(H2,15,16,17)/t9-,10+,11+,14+/m1/s1
InChIKeyMZJIORPKGBFDAM-ZHPDPMBESA-N
MW290.32 g/mol
LogP-0.16
Rot. Bonds2

About (1S,2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol

(1S,2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol (PubChem CID 162662115) has the molecular formula C14H18N4O3 and a molecular weight of 290.32 g/mol. Its IUPAC name is (1S,2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol.

Molecular Properties

Compound Name(1S,2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol
PubChem CID162662115
Molecular FormulaC14H18N4O3
Molecular Weight290.32 g/mol
Exact Mass290.14
IUPAC Name(1S,2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol
SMILESC=C1[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@H](O)[C@@]1(C)CO
InChIInChI=1S/C14H18N4O3/c1-7-9(10(20)11(21)14(7,2)5-19)18-4-3-8-12(15)16-6-17-13(8)18/h3-4,6,9-11,19-21H,1,5H2,2H3,(H2,15,16,17)/t9-,10+,11+,14+/m1/s1
InChIKeyMZJIORPKGBFDAM-ZHPDPMBESA-N
XLogP-0.16
TPSA117.42 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.32
LogP ≤ 5-0.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1S,2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol?
The IUPAC name of (1S,2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol (CID 162662115) is (1S,2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol.
What is the SMILES notation for (1S,2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol?
The canonical SMILES for (1S,2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol is C=C1[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@H](O)[C@@]1(C)CO.
What is the InChIKey of (1S,2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol?
The InChIKey is MZJIORPKGBFDAM-ZHPDPMBESA-N. The full InChI is InChI=1S/C14H18N4O3/c1-7-9(10(20)11(21)14(7,2)5-19)18-4-3-8-12(15)16-6-17-13(8)18/h3-4,6,9-11,19-21H,1,5H2,2H3,(H2,15,16,17)/t9-,10+,11+,14+/m1/s1.
What are the key properties of (1S,2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol?
(1S,2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol has a molecular weight of 290.32 g/mol, XLogP of -0.16, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(hydroxymethyl)-3-methyl-4-methylidenecyclopentane-1,2-diol is sourced from PubChem (CID 162662115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).