[[(2R,3R,4R)-4-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid

C22H32N6O9P2 — CID 130441347

IUPAC[[(2R,3R,4R)-4-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid
SMILESCO[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H](O)n1cnc2c(NCc3ccccc3)nc(N3CCCC3)nc21
InChIInChI=1S/C22H32N6O9P2/c1-36-16(12-37-39(34,35)14-38(31,32)33)18(29)21(30)28-13-24-17-19(23-11-15-7-3-2-4-8-15)25-22(26-20(17)28)27-9-5-6-10-27/h2-4,7-8,13,16,18,21,29-30H,5-6,9-12,14H2,1H3,(H,34,35)(H,23,25,26)(H2,31,32,33)/t16-,18-,21-/m1/s1
InChIKeyNNERPHBRKAFFCS-HGHGUNKESA-N
MW586.48 g/mol
LogP1.24
Rot. Bonds13

About [[(2R,3R,4R)-4-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid

[[(2R,3R,4R)-4-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid (PubChem CID 130441347) has the molecular formula C22H32N6O9P2 and a molecular weight of 586.48 g/mol. Its IUPAC name is [[(2R,3R,4R)-4-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid.

Molecular Properties

Compound Name[[(2R,3R,4R)-4-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid
PubChem CID130441347
Molecular FormulaC22H32N6O9P2
Molecular Weight586.48 g/mol
Exact Mass586.17
IUPAC Name[[(2R,3R,4R)-4-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid
SMILESCO[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H](O)n1cnc2c(NCc3ccccc3)nc(N3CCCC3)nc21
InChIInChI=1S/C22H32N6O9P2/c1-36-16(12-37-39(34,35)14-38(31,32)33)18(29)21(30)28-13-24-17-19(23-11-15-7-3-2-4-8-15)25-22(26-20(17)28)27-9-5-6-10-27/h2-4,7-8,13,16,18,21,29-30H,5-6,9-12,14H2,1H3,(H,34,35)(H,23,25,26)(H2,31,32,33)/t16-,18-,21-/m1/s1
InChIKeyNNERPHBRKAFFCS-HGHGUNKESA-N
XLogP1.24
TPSA212.62 Ų
H-Bond Donors6
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500586.48
LogP ≤ 51.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[[(2R,3R,4R)-3,4-dihydroxy-2-methoxy-4-[6-[(4-phenylphenyl)methylamino]purin-9-yl]butoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 130441500
[[(2Z,3R,4R,5R)-5-[6-[(4-tert-butylphenyl)methylamino]-2-chloropurin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 155444477
[[(2R,3S,4R,5R)-5-[6-(benzylamino)-2-morpholin-4-ylpurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 130206266
[[(Z)-2-[(1R,2S,3R)-3-[6-(benzylamino)-2-(2-phenylethynyl)purin-9-yl]-2-fluoro-1,3-dihydroxypropyl]pent-2-enoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 155444519
[[(2Z,3R,4R,5R)-5-[6-[(4-bromophenyl)methylamino]purin-9-yl]-2-ethylidene-3,4,5-trihydroxypentoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 155444481
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-propan-2-ylpurin-6-amine
CID 117081135
2-[4-[1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol
CID 177372356
[[(2R,3R,4S)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-4-fluoro-2,3-dimethoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 155444353
[[5-[6-(benzylamino)-2-chloropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 146474576
(E)-N-hydroxy-3-[4-[[(9-methyl-2-piperidin-1-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide
CID 155550218
(E)-N-hydroxy-3-[4-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide
CID 155542199
methyl 4-(benzylamino)-6-chloro-2-pyrrolidin-1-ylpyrimidine-5-carboxylate
CID 101482366

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,4R)-4-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid?
The IUPAC name of [[(2R,3R,4R)-4-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid (CID 130441347) is [[(2R,3R,4R)-4-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid.
What is the SMILES notation for [[(2R,3R,4R)-4-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid?
The canonical SMILES for [[(2R,3R,4R)-4-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid is CO[C@H](COP(=O)(O)CP(=O)(O)O)[C@@H](O)[C@@H](O)n1cnc2c(NCc3ccccc3)nc(N3CCCC3)nc21.
What is the InChIKey of [[(2R,3R,4R)-4-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid?
The InChIKey is NNERPHBRKAFFCS-HGHGUNKESA-N. The full InChI is InChI=1S/C22H32N6O9P2/c1-36-16(12-37-39(34,35)14-38(31,32)33)18(29)21(30)28-13-24-17-19(23-11-15-7-3-2-4-8-15)25-22(26-20(17)28)27-9-5-6-10-27/h2-4,7-8,13,16,18,21,29-30H,5-6,9-12,14H2,1H3,(H,34,35)(H,23,25,26)(H2,31,32,33)/t16-,18-,21-/m1/s1.
What are the key properties of [[(2R,3R,4R)-4-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid?
[[(2R,3R,4R)-4-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid has a molecular weight of 586.48 g/mol, XLogP of 1.24, 13 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [[(2R,3R,4R)-4-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid is sourced from PubChem (CID 130441347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).