6-[[(2S)-4-azido-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]amino]-1H-pyrimidin-2-one

C15H27N6O5P — CID 151057047

IUPAC6-[[(2S)-4-azido-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]amino]-1H-pyrimidin-2-one
SMILESCC(C)OP(=O)(CO[C@@H](CCN=[N+]=[N-])CNc1ccnc(=O)[nH]1)OC(C)C
InChIInChI=1S/C15H27N6O5P/c1-11(2)25-27(23,26-12(3)4)10-24-13(5-8-19-21-16)9-18-14-6-7-17-15(22)20-14/h6-7,11-13H,5,8-10H2,1-4H3,(H2,17,18,20,22)/t13-/m0/s1
InChIKeyMFIYBRZWQDLIAJ-ZDUSSCGKSA-N
MW402.39 g/mol
LogP3.27
Rot. Bonds13

About 6-[[(2S)-4-azido-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]amino]-1H-pyrimidin-2-one

6-[[(2S)-4-azido-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]amino]-1H-pyrimidin-2-one (PubChem CID 151057047) has the molecular formula C15H27N6O5P and a molecular weight of 402.39 g/mol. Its IUPAC name is 6-[[(2S)-4-azido-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]amino]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-[[(2S)-4-azido-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]amino]-1H-pyrimidin-2-one
PubChem CID151057047
Molecular FormulaC15H27N6O5P
Molecular Weight402.39 g/mol
Exact Mass402.18
IUPAC Name6-[[(2S)-4-azido-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]amino]-1H-pyrimidin-2-one
SMILESCC(C)OP(=O)(CO[C@@H](CCN=[N+]=[N-])CNc1ccnc(=O)[nH]1)OC(C)C
InChIInChI=1S/C15H27N6O5P/c1-11(2)25-27(23,26-12(3)4)10-24-13(5-8-19-21-16)9-18-14-6-7-17-15(22)20-14/h6-7,11-13H,5,8-10H2,1-4H3,(H2,17,18,20,22)/t13-/m0/s1
InChIKeyMFIYBRZWQDLIAJ-ZDUSSCGKSA-N
XLogP3.27
TPSA151.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[[(2S)-4-azido-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]amino]-1H-pyrimidin-2-one?
The IUPAC name of 6-[[(2S)-4-azido-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]amino]-1H-pyrimidin-2-one (CID 151057047) is 6-[[(2S)-4-azido-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]amino]-1H-pyrimidin-2-one.
What is the SMILES notation for 6-[[(2S)-4-azido-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]amino]-1H-pyrimidin-2-one?
The canonical SMILES for 6-[[(2S)-4-azido-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]amino]-1H-pyrimidin-2-one is CC(C)OP(=O)(CO[C@@H](CCN=[N+]=[N-])CNc1ccnc(=O)[nH]1)OC(C)C.
What is the InChIKey of 6-[[(2S)-4-azido-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]amino]-1H-pyrimidin-2-one?
The InChIKey is MFIYBRZWQDLIAJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H27N6O5P/c1-11(2)25-27(23,26-12(3)4)10-24-13(5-8-19-21-16)9-18-14-6-7-17-15(22)20-14/h6-7,11-13H,5,8-10H2,1-4H3,(H2,17,18,20,22)/t13-/m0/s1.
What are the key properties of 6-[[(2S)-4-azido-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]amino]-1H-pyrimidin-2-one?
6-[[(2S)-4-azido-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]amino]-1H-pyrimidin-2-one has a molecular weight of 402.39 g/mol, XLogP of 3.27, 13 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2S)-4-azido-2-[di(propan-2-yloxy)phosphorylmethoxy]butyl]amino]-1H-pyrimidin-2-one is sourced from PubChem (CID 151057047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).