[[(1R,3S,4S,5S)-3-[4-(cyclopentylamino)pyrido[3,2-d]pyrimidin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid

C18H24N4O9P2 — CID 167108706

IUPAC[[(1R,3S,4S,5S)-3-[4-(cyclopentylamino)pyrido[3,2-d]pyrimidin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=P(O)(O)CP(=O)(O)OC1[C@H]2O[C@@H](c3cnc4c(NC5CCCC5)ncnc4c3)[C@H](O)[C@@]12O
InChIInChI=1S/C18H24N4O9P2/c23-14-13(30-15-16(18(14,15)24)31-33(28,29)8-32(25,26)27)9-5-11-12(19-6-9)17(21-7-20-11)22-10-3-1-2-4-10/h5-7,10,13-16,23-24H,1-4,8H2,(H,28,29)(H,20,21,22)(H2,25,26,27)/t13-,14-,15+,16?,18-/m0/s1
InChIKeyJUWUJKWLZPFQNB-ZOWQXGHRSA-N
MW502.36 g/mol
LogP0.63
Rot. Bonds7

About [[(1R,3S,4S,5S)-3-[4-(cyclopentylamino)pyrido[3,2-d]pyrimidin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid

[[(1R,3S,4S,5S)-3-[4-(cyclopentylamino)pyrido[3,2-d]pyrimidin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 167108706) has the molecular formula C18H24N4O9P2 and a molecular weight of 502.36 g/mol. Its IUPAC name is [[(1R,3S,4S,5S)-3-[4-(cyclopentylamino)pyrido[3,2-d]pyrimidin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(1R,3S,4S,5S)-3-[4-(cyclopentylamino)pyrido[3,2-d]pyrimidin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid
PubChem CID167108706
Molecular FormulaC18H24N4O9P2
Molecular Weight502.36 g/mol
Exact Mass502.10
IUPAC Name[[(1R,3S,4S,5S)-3-[4-(cyclopentylamino)pyrido[3,2-d]pyrimidin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid
SMILESO=P(O)(O)CP(=O)(O)OC1[C@H]2O[C@@H](c3cnc4c(NC5CCCC5)ncnc4c3)[C@H](O)[C@@]12O
InChIInChI=1S/C18H24N4O9P2/c23-14-13(30-15-16(18(14,15)24)31-33(28,29)8-32(25,26)27)9-5-11-12(19-6-9)17(21-7-20-11)22-10-3-1-2-4-10/h5-7,10,13-16,23-24H,1-4,8H2,(H,28,29)(H,20,21,22)(H2,25,26,27)/t13-,14-,15+,16?,18-/m0/s1
InChIKeyJUWUJKWLZPFQNB-ZOWQXGHRSA-N
XLogP0.63
TPSA204.45 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.36
LogP ≤ 50.63
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [[(1R,3S,4S,5S)-3-[4-(cyclopentylamino)pyrido[3,2-d]pyrimidin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[(1R,3S,4S,5S)-3-[4-(cyclopentylamino)pyrido[3,2-d]pyrimidin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(1R,3S,4S,5S)-3-[4-(cyclopentylamino)pyrido[3,2-d]pyrimidin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid (CID 167108706) is [[(1R,3S,4S,5S)-3-[4-(cyclopentylamino)pyrido[3,2-d]pyrimidin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(1R,3S,4S,5S)-3-[4-(cyclopentylamino)pyrido[3,2-d]pyrimidin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(1R,3S,4S,5S)-3-[4-(cyclopentylamino)pyrido[3,2-d]pyrimidin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid is O=P(O)(O)CP(=O)(O)OC1[C@H]2O[C@@H](c3cnc4c(NC5CCCC5)ncnc4c3)[C@H](O)[C@@]12O.
What is the InChIKey of [[(1R,3S,4S,5S)-3-[4-(cyclopentylamino)pyrido[3,2-d]pyrimidin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is JUWUJKWLZPFQNB-ZOWQXGHRSA-N. The full InChI is InChI=1S/C18H24N4O9P2/c23-14-13(30-15-16(18(14,15)24)31-33(28,29)8-32(25,26)27)9-5-11-12(19-6-9)17(21-7-20-11)22-10-3-1-2-4-10/h5-7,10,13-16,23-24H,1-4,8H2,(H,28,29)(H,20,21,22)(H2,25,26,27)/t13-,14-,15+,16?,18-/m0/s1.
What are the key properties of [[(1R,3S,4S,5S)-3-[4-(cyclopentylamino)pyrido[3,2-d]pyrimidin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid?
[[(1R,3S,4S,5S)-3-[4-(cyclopentylamino)pyrido[3,2-d]pyrimidin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 502.36 g/mol, XLogP of 0.63, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [[(1R,3S,4S,5S)-3-[4-(cyclopentylamino)pyrido[3,2-d]pyrimidin-7-yl]-4,5-dihydroxy-2-oxabicyclo[3.1.0]hexan-6-yl]oxy-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 167108706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).