[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonopropyl]phosphonic acid

C10H16ClN5O6P2 — CID 10894633

IUPAC[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonopropyl]phosphonic acid
SMILESCNc1nc(Cl)nc2c1ncn2CC(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C10H16ClN5O6P2/c1-12-8-7-9(15-10(11)14-8)16(5-13-7)2-6(3-23(17,18)19)4-24(20,21)22/h5-6H,2-4H2,1H3,(H,12,14,15)(H2,17,18,19)(H2,20,21,22)
InChIKeyFFBIISIICFTESN-UHFFFAOYSA-N
MW399.67 g/mol
LogP0.49
Rot. Bonds7

About [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonopropyl]phosphonic acid

[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonopropyl]phosphonic acid (PubChem CID 10894633) has the molecular formula C10H16ClN5O6P2 and a molecular weight of 399.67 g/mol. Its IUPAC name is [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonopropyl]phosphonic acid.

Molecular Properties

Compound Name[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonopropyl]phosphonic acid
PubChem CID10894633
Molecular FormulaC10H16ClN5O6P2
Molecular Weight399.67 g/mol
Exact Mass399.03
IUPAC Name[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonopropyl]phosphonic acid
SMILESCNc1nc(Cl)nc2c1ncn2CC(CP(=O)(O)O)CP(=O)(O)O
InChIInChI=1S/C10H16ClN5O6P2/c1-12-8-7-9(15-10(11)14-8)16(5-13-7)2-6(3-23(17,18)19)4-24(20,21)22/h5-6H,2-4H2,1H3,(H,12,14,15)(H2,17,18,19)(H2,20,21,22)
InChIKeyFFBIISIICFTESN-UHFFFAOYSA-N
XLogP0.49
TPSA170.69 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.67
LogP ≤ 50.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonopropyl]phosphonic acid?
The IUPAC name of [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonopropyl]phosphonic acid (CID 10894633) is [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonopropyl]phosphonic acid.
What is the SMILES notation for [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonopropyl]phosphonic acid?
The canonical SMILES for [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonopropyl]phosphonic acid is CNc1nc(Cl)nc2c1ncn2CC(CP(=O)(O)O)CP(=O)(O)O.
What is the InChIKey of [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonopropyl]phosphonic acid?
The InChIKey is FFBIISIICFTESN-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN5O6P2/c1-12-8-7-9(15-10(11)14-8)16(5-13-7)2-6(3-23(17,18)19)4-24(20,21)22/h5-6H,2-4H2,1H3,(H,12,14,15)(H2,17,18,19)(H2,20,21,22).
What are the key properties of [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonopropyl]phosphonic acid?
[2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonopropyl]phosphonic acid has a molecular weight of 399.67 g/mol, XLogP of 0.49, 7 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-chloro-6-(methylamino)purin-9-yl]methyl]-3-phosphonopropyl]phosphonic acid is sourced from PubChem (CID 10894633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).