4-[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-6-oxopurin-1-yl]butanoic acid;hydron

C14H17BrN5O9P — CID 160514914

IUPAC4-[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-6-oxopurin-1-yl]butanoic acid;hydron
SMILESNc1nc2c(nc(Br)n2[C@@H]2OC3COP(=O)([O-])O[C@H]3C2O)c(=O)n1CCCC(=O)O.[H+]
InChIInChI=1S/C14H17BrN5O9P/c15-13-17-7-10(18-14(16)19(11(7)24)3-1-2-6(21)22)20(13)12-8(23)9-5(28-12)4-27-30(25,26)29-9/h5,8-9,12,23H,1-4H2,(H2,16,18)(H,21,22)(H,25,26)/t5?,8?,9-,12-/m1/s1
InChIKeyMUHIFZKWMKIAAA-RLHGQYLWSA-N
MW510.19 g/mol
LogP-0.94
Rot. Bonds5

About 4-[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-6-oxopurin-1-yl]butanoic acid;hydron

4-[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-6-oxopurin-1-yl]butanoic acid;hydron (PubChem CID 160514914) has the molecular formula C14H17BrN5O9P and a molecular weight of 510.19 g/mol. Its IUPAC name is 4-[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-6-oxopurin-1-yl]butanoic acid;hydron.

Molecular Properties

Compound Name4-[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-6-oxopurin-1-yl]butanoic acid;hydron
PubChem CID160514914
Molecular FormulaC14H17BrN5O9P
Molecular Weight510.19 g/mol
Exact Mass508.99
IUPAC Name4-[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-6-oxopurin-1-yl]butanoic acid;hydron
SMILESNc1nc2c(nc(Br)n2[C@@H]2OC3COP(=O)([O-])O[C@H]3C2O)c(=O)n1CCCC(=O)O.[H+]
InChIInChI=1S/C14H17BrN5O9P/c15-13-17-7-10(18-14(16)19(11(7)24)3-1-2-6(21)22)20(13)12-8(23)9-5(28-12)4-27-30(25,26)29-9/h5,8-9,12,23H,1-4H2,(H2,16,18)(H,21,22)(H,25,26)/t5?,8?,9-,12-/m1/s1
InChIKeyMUHIFZKWMKIAAA-RLHGQYLWSA-N
XLogP-0.94
TPSA204.08 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.19
LogP ≤ 5-0.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-6-oxopurin-1-yl]butanoic acid;hydron?
The IUPAC name of 4-[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-6-oxopurin-1-yl]butanoic acid;hydron (CID 160514914) is 4-[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-6-oxopurin-1-yl]butanoic acid;hydron.
What is the SMILES notation for 4-[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-6-oxopurin-1-yl]butanoic acid;hydron?
The canonical SMILES for 4-[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-6-oxopurin-1-yl]butanoic acid;hydron is Nc1nc2c(nc(Br)n2[C@@H]2OC3COP(=O)([O-])O[C@H]3C2O)c(=O)n1CCCC(=O)O.[H+].
What is the InChIKey of 4-[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-6-oxopurin-1-yl]butanoic acid;hydron?
The InChIKey is MUHIFZKWMKIAAA-RLHGQYLWSA-N. The full InChI is InChI=1S/C14H17BrN5O9P/c15-13-17-7-10(18-14(16)19(11(7)24)3-1-2-6(21)22)20(13)12-8(23)9-5(28-12)4-27-30(25,26)29-9/h5,8-9,12,23H,1-4H2,(H2,16,18)(H,21,22)(H,25,26)/t5?,8?,9-,12-/m1/s1.
What are the key properties of 4-[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-6-oxopurin-1-yl]butanoic acid;hydron?
4-[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-6-oxopurin-1-yl]butanoic acid;hydron has a molecular weight of 510.19 g/mol, XLogP of -0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-[(6R,7aS)-7-hydroxy-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-amino-8-bromo-6-oxopurin-1-yl]butanoic acid;hydron is sourced from PubChem (CID 160514914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).