(2S,3R,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

C12H16N4O4 — CID 11550895

IUPAC(2S,3R,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1c[nH]c2c(N)ncnc12
InChIInChI=1S/C12H16N4O4/c1-12(19)9(18)6(3-17)20-10(12)5-2-14-8-7(5)15-4-16-11(8)13/h2,4,6,9-10,14,17-19H,3H2,1H3,(H2,13,15,16)/t6-,9-,10+,12-/m1/s1
InChIKeyVSRVOUHVTCCDMM-NUBDZMHLSA-N
MW280.28 g/mol
LogP-0.92
Rot. Bonds2

About (2S,3R,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol

(2S,3R,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (PubChem CID 11550895) has the molecular formula C12H16N4O4 and a molecular weight of 280.28 g/mol. Its IUPAC name is (2S,3R,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
PubChem CID11550895
Molecular FormulaC12H16N4O4
Molecular Weight280.28 g/mol
Exact Mass280.12
IUPAC Name(2S,3R,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol
SMILESC[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1c[nH]c2c(N)ncnc12
InChIInChI=1S/C12H16N4O4/c1-12(19)9(18)6(3-17)20-10(12)5-2-14-8-7(5)15-4-16-11(8)13/h2,4,6,9-10,14,17-19H,3H2,1H3,(H2,13,15,16)/t6-,9-,10+,12-/m1/s1
InChIKeyVSRVOUHVTCCDMM-NUBDZMHLSA-N
XLogP-0.92
TPSA137.51 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 5-0.92
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The IUPAC name of (2S,3R,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol (CID 11550895) is (2S,3R,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The canonical SMILES for (2S,3R,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is C[C@@]1(O)[C@H](O)[C@@H](CO)O[C@H]1c1c[nH]c2c(N)ncnc12.
What is the InChIKey of (2S,3R,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
The InChIKey is VSRVOUHVTCCDMM-NUBDZMHLSA-N. The full InChI is InChI=1S/C12H16N4O4/c1-12(19)9(18)6(3-17)20-10(12)5-2-14-8-7(5)15-4-16-11(8)13/h2,4,6,9-10,14,17-19H,3H2,1H3,(H2,13,15,16)/t6-,9-,10+,12-/m1/s1.
What are the key properties of (2S,3R,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol?
(2S,3R,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol has a molecular weight of 280.28 g/mol, XLogP of -0.92, 2 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4R,5R)-2-(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-methyloxolane-3,4-diol is sourced from PubChem (CID 11550895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).