(2R,3R,4S,5R)-2-(6-amino-2-phenylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol

C33H31F2N5O6 — CID 164827501

IUPAC(2R,3R,4S,5R)-2-(6-amino-2-phenylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol
SMILESNc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CCC3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C33H31F2N5O6/c34-33(35)27(43)21-11-4-5-12-22(21)32(33,44)14-13-18-7-6-10-20(15-18)45-16-23-25(41)26(42)31(46-23)40-17-37-24-28(36)38-29(39-30(24)40)19-8-2-1-3-9-19/h1-12,15,17,23,25-27,31,41-44H,13-14,16H2,(H2,36,38,39)/t23-,25-,26-,27?,31-,32?/m1/s1
InChIKeyYWQGVIVCBSGCQN-IHAHSEBISA-N
MW631.64 g/mol
LogP3.28
Rot. Bonds8

About (2R,3R,4S,5R)-2-(6-amino-2-phenylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol

(2R,3R,4S,5R)-2-(6-amino-2-phenylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol (PubChem CID 164827501) has the molecular formula C33H31F2N5O6 and a molecular weight of 631.64 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(6-amino-2-phenylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(6-amino-2-phenylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol
PubChem CID164827501
Molecular FormulaC33H31F2N5O6
Molecular Weight631.64 g/mol
Exact Mass631.22
IUPAC Name(2R,3R,4S,5R)-2-(6-amino-2-phenylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol
SMILESNc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CCC3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O
InChIInChI=1S/C33H31F2N5O6/c34-33(35)27(43)21-11-4-5-12-22(21)32(33,44)14-13-18-7-6-10-20(15-18)45-16-23-25(41)26(42)31(46-23)40-17-37-24-28(36)38-29(39-30(24)40)19-8-2-1-3-9-19/h1-12,15,17,23,25-27,31,41-44H,13-14,16H2,(H2,36,38,39)/t23-,25-,26-,27?,31-,32?/m1/s1
InChIKeyYWQGVIVCBSGCQN-IHAHSEBISA-N
XLogP3.28
TPSA169.00 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.64
LogP ≤ 53.28
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,4S,5R)-2-(6-amino-2-phenylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(6-amino-2-phenylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-(6-amino-2-phenylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol (CID 164827501) is (2R,3R,4S,5R)-2-(6-amino-2-phenylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(6-amino-2-phenylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-(6-amino-2-phenylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol is Nc1nc(-c2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COc2cccc(CCC3(O)c4ccccc4C(O)C3(F)F)c2)[C@@H](O)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(6-amino-2-phenylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol?
The InChIKey is YWQGVIVCBSGCQN-IHAHSEBISA-N. The full InChI is InChI=1S/C33H31F2N5O6/c34-33(35)27(43)21-11-4-5-12-22(21)32(33,44)14-13-18-7-6-10-20(15-18)45-16-23-25(41)26(42)31(46-23)40-17-37-24-28(36)38-29(39-30(24)40)19-8-2-1-3-9-19/h1-12,15,17,23,25-27,31,41-44H,13-14,16H2,(H2,36,38,39)/t23-,25-,26-,27?,31-,32?/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(6-amino-2-phenylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol?
(2R,3R,4S,5R)-2-(6-amino-2-phenylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol has a molecular weight of 631.64 g/mol, XLogP of 3.28, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(6-amino-2-phenylpurin-9-yl)-5-[[3-[2-(2,2-difluoro-1,3-dihydroxy-3H-inden-1-yl)ethyl]phenoxy]methyl]oxolane-3,4-diol is sourced from PubChem (CID 164827501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).