(2R,3R,4S,5S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol

C16H26N6O4 — CID 129120952

IUPAC(2R,3R,4S,5S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol
SMILESCC(C)[C@H](N)C(O)OC[C@H]1N[C@@H](c2c[nH]c3c(N)ncnc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H26N6O4/c1-6(2)9(17)16(25)26-4-8-13(23)14(24)11(22-8)7-3-19-12-10(7)20-5-21-15(12)18/h3,5-6,8-9,11,13-14,16,19,22-25H,4,17H2,1-2H3,(H2,18,20,21)/t8-,9+,11+,13-,14+,16?/m1/s1
InChIKeyKRACDQASPSDZBH-GHZSQIEUSA-N
MW366.42 g/mol
LogP-1.41
Rot. Bonds6

About (2R,3R,4S,5S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol

(2R,3R,4S,5S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol (PubChem CID 129120952) has the molecular formula C16H26N6O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol
PubChem CID129120952
Molecular FormulaC16H26N6O4
Molecular Weight366.42 g/mol
Exact Mass366.20
IUPAC Name(2R,3R,4S,5S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol
SMILESCC(C)[C@H](N)C(O)OC[C@H]1N[C@@H](c2c[nH]c3c(N)ncnc23)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H26N6O4/c1-6(2)9(17)16(25)26-4-8-13(23)14(24)11(22-8)7-3-19-12-10(7)20-5-21-15(12)18/h3,5-6,8-9,11,13-14,16,19,22-25H,4,17H2,1-2H3,(H2,18,20,21)/t8-,9+,11+,13-,14+,16?/m1/s1
InChIKeyKRACDQASPSDZBH-GHZSQIEUSA-N
XLogP-1.41
TPSA175.56 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.42
LogP ≤ 5-1.41
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol (CID 129120952) is (2R,3R,4S,5S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol is CC(C)[C@H](N)C(O)OC[C@H]1N[C@@H](c2c[nH]c3c(N)ncnc23)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol?
The InChIKey is KRACDQASPSDZBH-GHZSQIEUSA-N. The full InChI is InChI=1S/C16H26N6O4/c1-6(2)9(17)16(25)26-4-8-13(23)14(24)11(22-8)7-3-19-12-10(7)20-5-21-15(12)18/h3,5-6,8-9,11,13-14,16,19,22-25H,4,17H2,1-2H3,(H2,18,20,21)/t8-,9+,11+,13-,14+,16?/m1/s1.
What are the key properties of (2R,3R,4S,5S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol?
(2R,3R,4S,5S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol has a molecular weight of 366.42 g/mol, XLogP of -1.41, 6 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[[(2S)-2-amino-1-hydroxy-3-methylbutoxy]methyl]-5-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidine-3,4-diol is sourced from PubChem (CID 129120952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).