(3R,4S,5R)-2-[2-[4-(1,3-benzoxazol-2-yl)pyrazol-1-yl]-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C21H20N8O5 — CID 10253877

IUPAC(3R,4S,5R)-2-[2-[4-(1,3-benzoxazol-2-yl)pyrazol-1-yl]-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCNc1nc(-n2cc(-c3nc4ccccc4o3)cn2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H20N8O5/c1-22-17-14-18(28(9-23-14)20-16(32)15(31)13(8-30)34-20)27-21(26-17)29-7-10(6-24-29)19-25-11-4-2-3-5-12(11)33-19/h2-7,9,13,15-16,20,30-32H,8H2,1H3,(H,22,26,27)/t13-,15-,16-,20?/m1/s1
InChIKeyFSXCOMFDJBNLDD-XZHXJBAPSA-N
MW464.44 g/mol
LogP0.47
Rot. Bonds5

About (3R,4S,5R)-2-[2-[4-(1,3-benzoxazol-2-yl)pyrazol-1-yl]-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(3R,4S,5R)-2-[2-[4-(1,3-benzoxazol-2-yl)pyrazol-1-yl]-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 10253877) has the molecular formula C21H20N8O5 and a molecular weight of 464.44 g/mol. Its IUPAC name is (3R,4S,5R)-2-[2-[4-(1,3-benzoxazol-2-yl)pyrazol-1-yl]-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5R)-2-[2-[4-(1,3-benzoxazol-2-yl)pyrazol-1-yl]-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID10253877
Molecular FormulaC21H20N8O5
Molecular Weight464.44 g/mol
Exact Mass464.16
IUPAC Name(3R,4S,5R)-2-[2-[4-(1,3-benzoxazol-2-yl)pyrazol-1-yl]-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCNc1nc(-n2cc(-c3nc4ccccc4o3)cn2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O
InChIInChI=1S/C21H20N8O5/c1-22-17-14-18(28(9-23-14)20-16(32)15(31)13(8-30)34-20)27-21(26-17)29-7-10(6-24-29)19-25-11-4-2-3-5-12(11)33-19/h2-7,9,13,15-16,20,30-32H,8H2,1H3,(H,22,26,27)/t13-,15-,16-,20?/m1/s1
InChIKeyFSXCOMFDJBNLDD-XZHXJBAPSA-N
XLogP0.47
TPSA169.40 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 50.47
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (3R,4S,5R)-2-[2-[4-(1,3-benzoxazol-2-yl)pyrazol-1-yl]-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5R)-2-[2-[4-(1,3-benzoxazol-2-yl)pyrazol-1-yl]-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (3R,4S,5R)-2-[2-[4-(1,3-benzoxazol-2-yl)pyrazol-1-yl]-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 10253877) is (3R,4S,5R)-2-[2-[4-(1,3-benzoxazol-2-yl)pyrazol-1-yl]-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (3R,4S,5R)-2-[2-[4-(1,3-benzoxazol-2-yl)pyrazol-1-yl]-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (3R,4S,5R)-2-[2-[4-(1,3-benzoxazol-2-yl)pyrazol-1-yl]-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is CNc1nc(-n2cc(-c3nc4ccccc4o3)cn2)nc2c1ncn2C1O[C@H](CO)[C@@H](O)[C@H]1O.
What is the InChIKey of (3R,4S,5R)-2-[2-[4-(1,3-benzoxazol-2-yl)pyrazol-1-yl]-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is FSXCOMFDJBNLDD-XZHXJBAPSA-N. The full InChI is InChI=1S/C21H20N8O5/c1-22-17-14-18(28(9-23-14)20-16(32)15(31)13(8-30)34-20)27-21(26-17)29-7-10(6-24-29)19-25-11-4-2-3-5-12(11)33-19/h2-7,9,13,15-16,20,30-32H,8H2,1H3,(H,22,26,27)/t13-,15-,16-,20?/m1/s1.
What are the key properties of (3R,4S,5R)-2-[2-[4-(1,3-benzoxazol-2-yl)pyrazol-1-yl]-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(3R,4S,5R)-2-[2-[4-(1,3-benzoxazol-2-yl)pyrazol-1-yl]-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 464.44 g/mol, XLogP of 0.47, 5 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5R)-2-[2-[4-(1,3-benzoxazol-2-yl)pyrazol-1-yl]-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 10253877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).