(2S,3R,4S,5R)-2-[2-chloro-6-(phenylmethoxyamino)purin-9-yl]-2-fluoro-5-methyloxolane-3,4-diol

C17H17ClFN5O4 — CID 151188558

IUPAC(2S,3R,4S,5R)-2-[2-chloro-6-(phenylmethoxyamino)purin-9-yl]-2-fluoro-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@](F)(n2cnc3c(NOCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H17ClFN5O4/c1-9-12(25)13(26)17(19,28-9)24-8-20-11-14(21-16(18)22-15(11)24)23-27-7-10-5-3-2-4-6-10/h2-6,8-9,12-13,25-26H,7H2,1H3,(H,21,22,23)/t9-,12-,13-,17+/m1/s1
InChIKeyNFVCSFPOYUNGMX-HYNLGEKVSA-N
MW409.81 g/mol
LogP1.74
Rot. Bonds5

About (2S,3R,4S,5R)-2-[2-chloro-6-(phenylmethoxyamino)purin-9-yl]-2-fluoro-5-methyloxolane-3,4-diol

(2S,3R,4S,5R)-2-[2-chloro-6-(phenylmethoxyamino)purin-9-yl]-2-fluoro-5-methyloxolane-3,4-diol (PubChem CID 151188558) has the molecular formula C17H17ClFN5O4 and a molecular weight of 409.81 g/mol. Its IUPAC name is (2S,3R,4S,5R)-2-[2-chloro-6-(phenylmethoxyamino)purin-9-yl]-2-fluoro-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2S,3R,4S,5R)-2-[2-chloro-6-(phenylmethoxyamino)purin-9-yl]-2-fluoro-5-methyloxolane-3,4-diol
PubChem CID151188558
Molecular FormulaC17H17ClFN5O4
Molecular Weight409.81 g/mol
Exact Mass409.10
IUPAC Name(2S,3R,4S,5R)-2-[2-chloro-6-(phenylmethoxyamino)purin-9-yl]-2-fluoro-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@](F)(n2cnc3c(NOCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C17H17ClFN5O4/c1-9-12(25)13(26)17(19,28-9)24-8-20-11-14(21-16(18)22-15(11)24)23-27-7-10-5-3-2-4-6-10/h2-6,8-9,12-13,25-26H,7H2,1H3,(H,21,22,23)/t9-,12-,13-,17+/m1/s1
InChIKeyNFVCSFPOYUNGMX-HYNLGEKVSA-N
XLogP1.74
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.81
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,4S,5R)-2-[2-chloro-6-(phenylmethoxyamino)purin-9-yl]-2-fluoro-5-methyloxolane-3,4-diol?
The IUPAC name of (2S,3R,4S,5R)-2-[2-chloro-6-(phenylmethoxyamino)purin-9-yl]-2-fluoro-5-methyloxolane-3,4-diol (CID 151188558) is (2S,3R,4S,5R)-2-[2-chloro-6-(phenylmethoxyamino)purin-9-yl]-2-fluoro-5-methyloxolane-3,4-diol.
What is the SMILES notation for (2S,3R,4S,5R)-2-[2-chloro-6-(phenylmethoxyamino)purin-9-yl]-2-fluoro-5-methyloxolane-3,4-diol?
The canonical SMILES for (2S,3R,4S,5R)-2-[2-chloro-6-(phenylmethoxyamino)purin-9-yl]-2-fluoro-5-methyloxolane-3,4-diol is C[C@H]1O[C@@](F)(n2cnc3c(NOCc4ccccc4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2S,3R,4S,5R)-2-[2-chloro-6-(phenylmethoxyamino)purin-9-yl]-2-fluoro-5-methyloxolane-3,4-diol?
The InChIKey is NFVCSFPOYUNGMX-HYNLGEKVSA-N. The full InChI is InChI=1S/C17H17ClFN5O4/c1-9-12(25)13(26)17(19,28-9)24-8-20-11-14(21-16(18)22-15(11)24)23-27-7-10-5-3-2-4-6-10/h2-6,8-9,12-13,25-26H,7H2,1H3,(H,21,22,23)/t9-,12-,13-,17+/m1/s1.
What are the key properties of (2S,3R,4S,5R)-2-[2-chloro-6-(phenylmethoxyamino)purin-9-yl]-2-fluoro-5-methyloxolane-3,4-diol?
(2S,3R,4S,5R)-2-[2-chloro-6-(phenylmethoxyamino)purin-9-yl]-2-fluoro-5-methyloxolane-3,4-diol has a molecular weight of 409.81 g/mol, XLogP of 1.74, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,4S,5R)-2-[2-chloro-6-(phenylmethoxyamino)purin-9-yl]-2-fluoro-5-methyloxolane-3,4-diol is sourced from PubChem (CID 151188558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).