2-(dimethylamino)-9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one

C16H26N5O4P — CID 136504383

IUPAC2-(dimethylamino)-9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
SMILESC=P(C)(C)CC[C@H]1OC(n2cnc3c(=O)[nH]c(N(C)C)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H26N5O4P/c1-20(2)16-18-13-10(14(24)19-16)17-8-21(13)15-12(23)11(22)9(25-15)6-7-26(3,4)5/h8-9,11-12,15,22-23H,3,6-7H2,1-2,4-5H3,(H,18,19,24)/t9-,11-,12-,15?/m1/s1
InChIKeyFPPGAEVNHFWIGJ-FJFSNTMWSA-N
MW383.39 g/mol
LogP-0.10
Rot. Bonds5

About 2-(dimethylamino)-9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one

2-(dimethylamino)-9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one (PubChem CID 136504383) has the molecular formula C16H26N5O4P and a molecular weight of 383.39 g/mol. Its IUPAC name is 2-(dimethylamino)-9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-(dimethylamino)-9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
PubChem CID136504383
Molecular FormulaC16H26N5O4P
Molecular Weight383.39 g/mol
Exact Mass383.17
IUPAC Name2-(dimethylamino)-9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
SMILESC=P(C)(C)CC[C@H]1OC(n2cnc3c(=O)[nH]c(N(C)C)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C16H26N5O4P/c1-20(2)16-18-13-10(14(24)19-16)17-8-21(13)15-12(23)11(22)9(25-15)6-7-26(3,4)5/h8-9,11-12,15,22-23H,3,6-7H2,1-2,4-5H3,(H,18,19,24)/t9-,11-,12-,15?/m1/s1
InChIKeyFPPGAEVNHFWIGJ-FJFSNTMWSA-N
XLogP-0.10
TPSA116.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.39
LogP ≤ 5-0.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(dimethylamino)-9-[(3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 137213288
9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(dimethylamino)-1H-purin-6-one
CID 135976831
2-(butylamino)-9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136509473
9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 136509460
2-amino-9-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 136643135
2-(dimethylamino)-9-[4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 155888907
2-amino-9-(3,4-dihydroxy-5-propyloxolan-2-yl)-1H-purin-6-one
CID 137081388
9-[(3R,4R,5R)-3-bromo-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one;bis(9-[(3R,4R,5R)-3-chloro-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxyoxolan-2-yl]-2-methyl-1H-purin-6-one);9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-4-hydroxy-3-methyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 161169943
2-(dimethylamino)-9-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 155898483
9-[(2R,3R,4S)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-3H-purine-6-thione
CID 90276030
9-[(4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-2-methyl-3H-purine-6-thione
CID 159188436
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(hydroxymethyl)-1H-purin-6-one
CID 135599155

Frequently Asked Questions

What is the IUPAC name of 2-(dimethylamino)-9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-(dimethylamino)-9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one (CID 136504383) is 2-(dimethylamino)-9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-(dimethylamino)-9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-(dimethylamino)-9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one is C=P(C)(C)CC[C@H]1OC(n2cnc3c(=O)[nH]c(N(C)C)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 2-(dimethylamino)-9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one?
The InChIKey is FPPGAEVNHFWIGJ-FJFSNTMWSA-N. The full InChI is InChI=1S/C16H26N5O4P/c1-20(2)16-18-13-10(14(24)19-16)17-8-21(13)15-12(23)11(22)9(25-15)6-7-26(3,4)5/h8-9,11-12,15,22-23H,3,6-7H2,1-2,4-5H3,(H,18,19,24)/t9-,11-,12-,15?/m1/s1.
What are the key properties of 2-(dimethylamino)-9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one?
2-(dimethylamino)-9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one has a molecular weight of 383.39 g/mol, XLogP of -0.10, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dimethylamino)-9-[(3R,4S,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 136504383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).