(3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-methyloxolane-3,4-diol

C10H12IN5O3 — CID 46876062

IUPAC(3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-methyloxolane-3,4-diol
SMILESC[C@H]1OC(n2nc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H12IN5O3/c1-3-5(17)6(18)10(19-3)16-9-4(7(11)15-16)8(12)13-2-14-9/h2-3,5-6,10,17-18H,1H3,(H2,12,13,14)/t3-,5-,6-,10?/m1/s1
InChIKeyVKPXTCPZJAYKOY-RMXRYUSWSA-N
MW377.14 g/mol
LogP-0.35
Rot. Bonds1

About (3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-methyloxolane-3,4-diol

(3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-methyloxolane-3,4-diol (PubChem CID 46876062) has the molecular formula C10H12IN5O3 and a molecular weight of 377.14 g/mol. Its IUPAC name is (3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-methyloxolane-3,4-diol
PubChem CID46876062
Molecular FormulaC10H12IN5O3
Molecular Weight377.14 g/mol
Exact Mass377.00
IUPAC Name(3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-methyloxolane-3,4-diol
SMILESC[C@H]1OC(n2nc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C10H12IN5O3/c1-3-5(17)6(18)10(19-3)16-9-4(7(11)15-16)8(12)13-2-14-9/h2-3,5-6,10,17-18H,1H3,(H2,12,13,14)/t3-,5-,6-,10?/m1/s1
InChIKeyVKPXTCPZJAYKOY-RMXRYUSWSA-N
XLogP-0.35
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.14
LogP ≤ 5-0.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-methyloxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-methyloxolane-3,4-diol (CID 46876062) is (3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-methyloxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-methyloxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-methyloxolane-3,4-diol is C[C@H]1OC(n2nc(I)c3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-methyloxolane-3,4-diol?
The InChIKey is VKPXTCPZJAYKOY-RMXRYUSWSA-N. The full InChI is InChI=1S/C10H12IN5O3/c1-3-5(17)6(18)10(19-3)16-9-4(7(11)15-16)8(12)13-2-14-9/h2-3,5-6,10,17-18H,1H3,(H2,12,13,14)/t3-,5-,6-,10?/m1/s1.
What are the key properties of (3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-methyloxolane-3,4-diol?
(3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-methyloxolane-3,4-diol has a molecular weight of 377.14 g/mol, XLogP of -0.35, 1 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-5-methyloxolane-3,4-diol is sourced from PubChem (CID 46876062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).