(2R,3R,4S)-2-[6-[(3-fluorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]thiolane-3,4-diol

C19H18FN5O2S — CID 170736205

IUPAC(2R,3R,4S)-2-[6-[(3-fluorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]thiolane-3,4-diol
SMILESCC#Cc1nc(NCc2cccc(F)c2)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C19H18FN5O2S/c1-2-4-14-23-17(21-8-11-5-3-6-12(20)7-11)15-18(24-14)25(10-22-15)19-16(27)13(26)9-28-19/h3,5-7,10,13,16,19,26-27H,8-9H2,1H3,(H,21,23,24)/t13-,16-,19-/m1/s1
InChIKeyAIAQCTOXRFGPNQ-VVFCZOMOSA-N
MW399.45 g/mol
LogP1.92
Rot. Bonds4

About (2R,3R,4S)-2-[6-[(3-fluorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]thiolane-3,4-diol

(2R,3R,4S)-2-[6-[(3-fluorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]thiolane-3,4-diol (PubChem CID 170736205) has the molecular formula C19H18FN5O2S and a molecular weight of 399.45 g/mol. Its IUPAC name is (2R,3R,4S)-2-[6-[(3-fluorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]thiolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-[6-[(3-fluorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]thiolane-3,4-diol
PubChem CID170736205
Molecular FormulaC19H18FN5O2S
Molecular Weight399.45 g/mol
Exact Mass399.12
IUPAC Name(2R,3R,4S)-2-[6-[(3-fluorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]thiolane-3,4-diol
SMILESCC#Cc1nc(NCc2cccc(F)c2)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C19H18FN5O2S/c1-2-4-14-23-17(21-8-11-5-3-6-12(20)7-11)15-18(24-14)25(10-22-15)19-16(27)13(26)9-28-19/h3,5-7,10,13,16,19,26-27H,8-9H2,1H3,(H,21,23,24)/t13-,16-,19-/m1/s1
InChIKeyAIAQCTOXRFGPNQ-VVFCZOMOSA-N
XLogP1.92
TPSA96.09 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-[6-[(3-fluorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]thiolane-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-[6-[(3-fluorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]thiolane-3,4-diol (CID 170736205) is (2R,3R,4S)-2-[6-[(3-fluorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]thiolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-[6-[(3-fluorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]thiolane-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-[6-[(3-fluorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]thiolane-3,4-diol is CC#Cc1nc(NCc2cccc(F)c2)c2ncn([C@@H]3SC[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of (2R,3R,4S)-2-[6-[(3-fluorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]thiolane-3,4-diol?
The InChIKey is AIAQCTOXRFGPNQ-VVFCZOMOSA-N. The full InChI is InChI=1S/C19H18FN5O2S/c1-2-4-14-23-17(21-8-11-5-3-6-12(20)7-11)15-18(24-14)25(10-22-15)19-16(27)13(26)9-28-19/h3,5-7,10,13,16,19,26-27H,8-9H2,1H3,(H,21,23,24)/t13-,16-,19-/m1/s1.
What are the key properties of (2R,3R,4S)-2-[6-[(3-fluorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]thiolane-3,4-diol?
(2R,3R,4S)-2-[6-[(3-fluorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]thiolane-3,4-diol has a molecular weight of 399.45 g/mol, XLogP of 1.92, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-[6-[(3-fluorophenyl)methylamino]-2-prop-1-ynylpurin-9-yl]thiolane-3,4-diol is sourced from PubChem (CID 170736205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).