[[(Z)-2-[(1R,2S,3R)-3-[2-chloro-6-(oxan-4-ylamino)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid

C19H29ClFN5O9P2 — CID 155444358

IUPAC[[(Z)-2-[(1R,2S,3R)-3-[2-chloro-6-(oxan-4-ylamino)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid
SMILESCC/C=C(/COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H](F)[C@@H](O)n1cnc2c(NC3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C19H29ClFN5O9P2/c1-2-3-11(8-35-37(32,33)10-36(29,30)31)15(27)13(21)18(28)26-9-22-14-16(24-19(20)25-17(14)26)23-12-4-6-34-7-5-12/h3,9,12-13,15,18,27-28H,2,4-8,10H2,1H3,(H,32,33)(H,23,24,25)(H2,29,30,31)/b11-3-/t13-,15+,18+/m0/s1
InChIKeyOJTHONDSTXMTEV-SAXLHDLHSA-N
MW587.87 g/mol
LogP1.93
Rot. Bonds12

About [[(Z)-2-[(1R,2S,3R)-3-[2-chloro-6-(oxan-4-ylamino)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid

[[(Z)-2-[(1R,2S,3R)-3-[2-chloro-6-(oxan-4-ylamino)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 155444358) has the molecular formula C19H29ClFN5O9P2 and a molecular weight of 587.87 g/mol. Its IUPAC name is [[(Z)-2-[(1R,2S,3R)-3-[2-chloro-6-(oxan-4-ylamino)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(Z)-2-[(1R,2S,3R)-3-[2-chloro-6-(oxan-4-ylamino)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid
PubChem CID155444358
Molecular FormulaC19H29ClFN5O9P2
Molecular Weight587.87 g/mol
Exact Mass587.11
IUPAC Name[[(Z)-2-[(1R,2S,3R)-3-[2-chloro-6-(oxan-4-ylamino)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid
SMILESCC/C=C(/COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H](F)[C@@H](O)n1cnc2c(NC3CCOCC3)nc(Cl)nc21
InChIInChI=1S/C19H29ClFN5O9P2/c1-2-3-11(8-35-37(32,33)10-36(29,30)31)15(27)13(21)18(28)26-9-22-14-16(24-19(20)25-17(14)26)23-12-4-6-34-7-5-12/h3,9,12-13,15,18,27-28H,2,4-8,10H2,1H3,(H,32,33)(H,23,24,25)(H2,29,30,31)/b11-3-/t13-,15+,18+/m0/s1
InChIKeyOJTHONDSTXMTEV-SAXLHDLHSA-N
XLogP1.93
TPSA209.38 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500587.87
LogP ≤ 51.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[(Z)-2-[(1R,2S,3R)-3-[2-chloro-6-(oxan-4-ylamino)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(Z)-2-[(1R,2S,3R)-3-[2-chloro-6-(oxan-4-ylamino)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid (CID 155444358) is [[(Z)-2-[(1R,2S,3R)-3-[2-chloro-6-(oxan-4-ylamino)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(Z)-2-[(1R,2S,3R)-3-[2-chloro-6-(oxan-4-ylamino)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(Z)-2-[(1R,2S,3R)-3-[2-chloro-6-(oxan-4-ylamino)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid is CC/C=C(/COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@H](F)[C@@H](O)n1cnc2c(NC3CCOCC3)nc(Cl)nc21.
What is the InChIKey of [[(Z)-2-[(1R,2S,3R)-3-[2-chloro-6-(oxan-4-ylamino)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is OJTHONDSTXMTEV-SAXLHDLHSA-N. The full InChI is InChI=1S/C19H29ClFN5O9P2/c1-2-3-11(8-35-37(32,33)10-36(29,30)31)15(27)13(21)18(28)26-9-22-14-16(24-19(20)25-17(14)26)23-12-4-6-34-7-5-12/h3,9,12-13,15,18,27-28H,2,4-8,10H2,1H3,(H,32,33)(H,23,24,25)(H2,29,30,31)/b11-3-/t13-,15+,18+/m0/s1.
What are the key properties of [[(Z)-2-[(1R,2S,3R)-3-[2-chloro-6-(oxan-4-ylamino)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid?
[[(Z)-2-[(1R,2S,3R)-3-[2-chloro-6-(oxan-4-ylamino)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 587.87 g/mol, XLogP of 1.93, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[(Z)-2-[(1R,2S,3R)-3-[2-chloro-6-(oxan-4-ylamino)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 155444358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).