[[3-[(2-amino-4-oxo-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

C11H21N4O12P3 — CID 3009214

IUPAC[[3-[(2-amino-4-oxo-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNC1=NC2C(C=CN2CC(CO)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(=O)N1
InChIInChI=1S/C11H21N4O12P3/c12-11-13-9-8(10(17)14-11)1-3-15(9)5-7(6-16)2-4-25-29(21,22)27-30(23,24)26-28(18,19)20/h1,3,7-9,16H,2,4-6H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,12,13,14,17)
InChIKeyJRSZSDZCONBHOY-UHFFFAOYSA-N
MW494.23 g/mol
LogP-1.46
Rot. Bonds11

About [[3-[(2-amino-4-oxo-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate

[[3-[(2-amino-4-oxo-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (PubChem CID 3009214) has the molecular formula C11H21N4O12P3 and a molecular weight of 494.23 g/mol. Its IUPAC name is [[3-[(2-amino-4-oxo-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.

Molecular Properties

Compound Name[[3-[(2-amino-4-oxo-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
PubChem CID3009214
Molecular FormulaC11H21N4O12P3
Molecular Weight494.23 g/mol
Exact Mass494.04
IUPAC Name[[3-[(2-amino-4-oxo-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate
SMILESNC1=NC2C(C=CN2CC(CO)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(=O)N1
InChIInChI=1S/C11H21N4O12P3/c12-11-13-9-8(10(17)14-11)1-3-15(9)5-7(6-16)2-4-25-29(21,22)27-30(23,24)26-28(18,19)20/h1,3,7-9,16H,2,4-6H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,12,13,14,17)
InChIKeyJRSZSDZCONBHOY-UHFFFAOYSA-N
XLogP-1.46
TPSA250.77 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500494.23
LogP ≤ 5-1.46
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[3-[(2-amino-4-oxo-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The IUPAC name of [[3-[(2-amino-4-oxo-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate (CID 3009214) is [[3-[(2-amino-4-oxo-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate.
What is the SMILES notation for [[3-[(2-amino-4-oxo-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The canonical SMILES for [[3-[(2-amino-4-oxo-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is NC1=NC2C(C=CN2CC(CO)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)O)C(=O)N1.
What is the InChIKey of [[3-[(2-amino-4-oxo-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
The InChIKey is JRSZSDZCONBHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N4O12P3/c12-11-13-9-8(10(17)14-11)1-3-15(9)5-7(6-16)2-4-25-29(21,22)27-30(23,24)26-28(18,19)20/h1,3,7-9,16H,2,4-6H2,(H,21,22)(H,23,24)(H2,18,19,20)(H3,12,13,14,17).
What are the key properties of [[3-[(2-amino-4-oxo-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate?
[[3-[(2-amino-4-oxo-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate has a molecular weight of 494.23 g/mol, XLogP of -1.46, 11 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[(2-amino-4-oxo-4a,7a-dihydro-3H-pyrrolo[2,3-d]pyrimidin-7-yl)methyl]-4-hydroxybutoxy]-hydroxyphosphoryl] phosphono hydrogen phosphate is sourced from PubChem (CID 3009214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).