CID 57397947

C20H27BN10O18P4- — CID 57397947

IUPAC—
SMILES[B-]P(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H27BN10O18P4/c21-50(36,43-1-7-11(32)13(34)19(45-7)30-5-28-9-15(22)24-3-26-17(9)30)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(33)14(35)20(46-8)31-6-29-10-16(23)25-4-27-18(10)31/h3-8,11-14,19-20,32-35H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H2,22,24,26)(H2,23,25,27)/q-1/t7-,8-,11-,12-,13-,14-,19-,20-,50?/m1/s1
InChIKeyNSVWLUDFHSGIRQ-FFNSPZBXSA-N
MW830.20 g/mol
LogP-2.27
Rot. Bonds14

About CID 57397947

CID 57397947 (PubChem CID 57397947) has the molecular formula C20H27BN10O18P4- and a molecular weight of 830.20 g/mol.

Molecular Properties

Compound NameCID 57397947
PubChem CID57397947
Molecular FormulaC20H27BN10O18P4-
Molecular Weight830.20 g/mol
Exact Mass830.06
IUPAC Name—
SMILES[B-]P(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H27BN10O18P4/c21-50(36,43-1-7-11(32)13(34)19(45-7)30-5-28-9-15(22)24-3-26-17(9)30)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(33)14(35)20(46-8)31-6-29-10-16(23)25-4-27-18(10)31/h3-8,11-14,19-20,32-35H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H2,22,24,26)(H2,23,25,27)/q-1/t7-,8-,11-,12-,13-,14-,19-,20-,50?/m1/s1
InChIKeyNSVWLUDFHSGIRQ-FFNSPZBXSA-N
XLogP-2.27
TPSA413.74 Ų
H-Bond Donors9
H-Bond Acceptors25
Rotatable Bonds14
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500830.20
LogP ≤ 5-2.27
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

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

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Related Compounds

CID 71733916
CID 71733916
CID 71733918
CID 71733918
CID 11593413
CID 11593413
CID 172640163
CID 172640163
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494010
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 174305706
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydroxyphosphinothioyl hydrogen phosphate
CID 122551605
[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2S,3R,4S)-3,4,5-trihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 89379870
zinc [[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 11534300
ATP (magnesium)
CID 171714189

Frequently Asked Questions

What is the IUPAC name of CID 57397947?
The IUPAC name of CID 57397947 (CID 57397947) is not available.
What is the SMILES notation for CID 57397947?
The canonical SMILES for CID 57397947 is [B-]P(=O)(OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of CID 57397947?
The InChIKey is NSVWLUDFHSGIRQ-FFNSPZBXSA-N. The full InChI is InChI=1S/C20H27BN10O18P4/c21-50(36,43-1-7-11(32)13(34)19(45-7)30-5-28-9-15(22)24-3-26-17(9)30)47-52(39,40)49-53(41,42)48-51(37,38)44-2-8-12(33)14(35)20(46-8)31-6-29-10-16(23)25-4-27-18(10)31/h3-8,11-14,19-20,32-35H,1-2H2,(H,37,38)(H,39,40)(H,41,42)(H2,22,24,26)(H2,23,25,27)/q-1/t7-,8-,11-,12-,13-,14-,19-,20-,50?/m1/s1.
What are the key properties of CID 57397947?
CID 57397947 has a molecular weight of 830.20 g/mol, XLogP of -2.27, 14 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for CID 57397947 is sourced from PubChem (CID 57397947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).